{"id":"https://openalex.org/W7223007953","doi":"https://doi.org/10.1107/s2056989026010686","title":"Crystal structure and Hirshfeld surface analysis of 6-methyl-2,3-dihydro-1,3-benzothiazol-2-iminium 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate","display_name":"Crystal structure and Hirshfeld surface analysis of 6-methyl-2,3-dihydro-1,3-benzothiazol-2-iminium 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate","publication_year":2026,"publication_date":"2026-10-19","ids":{"openalex":"https://openalex.org/W7223007953","doi":"https://doi.org/10.1107/s2056989026010686"},"language":"en","primary_location":{"id":"doi:10.1107/s2056989026010686","doi":"https://doi.org/10.1107/s2056989026010686","is_oa":true,"landing_page_url":"https://doi.org/10.1107/s2056989026010686","pdf_url":null,"source":{"id":"https://openalex.org/S2739106167","display_name":"Acta Crystallographica Section E Crystallographic Communications","issn_l":"2056-9890","issn":["2056-9890"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","norway-1","oarl","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320555","host_organization_name":"International Union of Crystallography","host_organization_lineage":["https://openalex.org/P4310320555"],"host_organization_lineage_names":["International Union of Crystallography"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Acta Crystallographica Section E Crystallographic Communications","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1107/s2056989026010686","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5159099587","display_name":"Abduvali Khushbokov","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210159709","display_name":"Termez State University","ror":"https://ror.org/05416zy49","country_code":"UZ","type":"education","lineage":["https://openalex.org/I4210159709"]}],"countries":["UZ"],"is_corresponding":false,"raw_author_name":"Abduvali Khushbokov","raw_affiliation_strings":["Termez State University, Barkamol Avlod Str. 43, Termez 190111, Uzbekistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Termez State University, Barkamol Avlod Str. 43, Termez 190111, Uzbekistan","institution_ids":["https://openalex.org/I4210159709"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5137289062","display_name":"Khayit Khudaynazarovich Turaev","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210159709","display_name":"Termez State University","ror":"https://ror.org/05416zy49","country_code":"UZ","type":"education","lineage":["https://openalex.org/I4210159709"]}],"countries":["UZ"],"is_corresponding":false,"raw_author_name":"Khayit Turaev","raw_affiliation_strings":["Termez State University, Barkamol Avlod Str. 43, Termez 190111, Uzbekistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Termez State University, Barkamol Avlod Str. 43, Termez 190111, Uzbekistan","institution_ids":["https://openalex.org/I4210159709"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060900939","display_name":"Bekmurod Kh. Alimnazarov","orcid":"https://orcid.org/0000-0001-6226-4069","observed_orcids":["https://orcid.org/0000-0001-6226-4069"]},"institutions":[{"id":"https://openalex.org/I4210159709","display_name":"Termez State University","ror":"https://ror.org/05416zy49","country_code":"UZ","type":"education","lineage":["https://openalex.org/I4210159709"]}],"countries":["UZ"],"is_corresponding":false,"raw_author_name":"Bekmurod Alimnazarov","raw_affiliation_strings":["Termez State University, Barkamol Avlod Str. 43, Termez 190111, Uzbekistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Termez State University, Barkamol Avlod Str. 43, Termez 190111, Uzbekistan","institution_ids":["https://openalex.org/I4210159709"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091653162","display_name":"\u0423\u043c\u0431\u0430\u0440\u043e\u0432 \u0418\u0431\u0440\u0430\u0433\u0438\u043c \u0410\u043c\u043e\u043d\u043e\u0432\u0438\u0447","orcid":"https://orcid.org/0000-0001-7155-4447","observed_orcids":["https://orcid.org/0000-0001-7155-4447"]},"institutions":[{"id":"https://openalex.org/I4210159709","display_name":"Termez State University","ror":"https://ror.org/05416zy49","country_code":"UZ","type":"education","lineage":["https://openalex.org/I4210159709"]}],"countries":["UZ"],"is_corresponding":false,"raw_author_name":"Ibragim Umbarov","raw_affiliation_strings":["Termez State University, Barkamol Avlod Str. 43, Termez 190111, Uzbekistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Termez State University, Barkamol Avlod Str. 43, Termez 190111, Uzbekistan","institution_ids":["https://openalex.org/I4210159709"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006885196","display_name":"Khurshid Tursunov","orcid":"https://orcid.org/0000-0003-1188-4959","observed_orcids":["https://orcid.org/0000-0003-1188-4959"]},"institutions":[{"id":"https://openalex.org/I4210159709","display_name":"Termez State University","ror":"https://ror.org/05416zy49","country_code":"UZ","type":"education","lineage":["https://openalex.org/I4210159709"]}],"countries":["UZ"],"is_corresponding":false,"raw_author_name":"Khurshid Tursunov","raw_affiliation_strings":["Termez State University, Barkamol Avlod Str. 43, Termez 190111, Uzbekistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Termez State University, Barkamol Avlod Str. 43, Termez 190111, Uzbekistan","institution_ids":["https://openalex.org/I4210159709"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5118657993","display_name":"Odil Irgashevich Choriyev","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1302269238","display_name":"Academy of Sciences Republic of Uzbekistan","ror":"https://ror.org/01xgfaw76","country_code":"UZ","type":"government","lineage":["https://openalex.org/I1302269238","https://openalex.org/I4405266844"]}],"countries":["UZ"],"is_corresponding":false,"raw_author_name":"Odil Choriyev","raw_affiliation_strings":["Institute of Bioorganic Chemistry, Academy of Sciences of Uzbekistan, 100125, M. Ulugbek Str 83, Tashkent, Uzbekistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Bioorganic Chemistry, Academy of Sciences of Uzbekistan, 100125, M. Ulugbek Str 83, Tashkent, Uzbekistan","institution_ids":["https://openalex.org/I1302269238"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061475900","display_name":"Jamshid Ashurov","orcid":"https://orcid.org/0000-0002-4441-2803","observed_orcids":["https://orcid.org/0000-0002-4441-2803"]},"institutions":[{"id":"https://openalex.org/I1302269238","display_name":"Academy of Sciences Republic of Uzbekistan","ror":"https://ror.org/01xgfaw76","country_code":"UZ","type":"government","lineage":["https://openalex.org/I1302269238","https://openalex.org/I4405266844"]}],"countries":["UZ"],"is_corresponding":true,"raw_author_name":"Jamshid Mengnorovich Ashurov","raw_affiliation_strings":["Institute of Bioorganic Chemistry, Academy of Sciences of Uzbekistan, 100125, M. Ulugbek Str 83, Tashkent, Uzbekistan"],"raw_orcid":"https://orcid.org/0000-0002-4441-2803","affiliations":[{"raw_affiliation_string":"Institute of Bioorganic Chemistry, Academy of Sciences of Uzbekistan, 100125, M. Ulugbek Str 83, Tashkent, Uzbekistan","institution_ids":["https://openalex.org/I1302269238"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5061475900"],"corresponding_institution_ids":["https://openalex.org/I1302269238"],"apc_list":{"value":500,"currency":"USD","value_usd":500},"apc_paid":{"value":500,"currency":"USD","value_usd":500},"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.64326938,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"82","issue":"11","first_page":"1328","last_page":"1332"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10464","display_name":"Crystal structures of chemical compounds","score":0.9945999979972839,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10464","display_name":"Crystal structures of chemical compounds","score":0.9945999979972839,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.003700000001117587,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12410","display_name":"Structural and Chemical Analysis of Organic and Inorganic Compounds","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/proton-transfer","display_name":"proton transfer","score":0.6480000019073486},{"id":"https://openalex.org/keywords/carboxylate-deprotonation","display_name":"carboxylate deprotonation","score":0.7950000166893005},{"id":"https://openalex.org/keywords/crystal-packing","display_name":"crystal packing","score":0.7020000219345093},{"id":"https://openalex.org/keywords/hirshfeld-surface-analysis","display_name":"Hirshfeld surface analysis","score":0.9229999780654907},{"id":"https://openalex.org/keywords/layered-structure","display_name":"layered structure","score":0.5189999938011169}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9133999943733215},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.8072999715805054},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.7124999761581421},{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.7116000056266785},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.692799985408783},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.6909999847412109},{"id":"https://openalex.org/C2778074193","wikidata":"https://www.wikidata.org/wiki/Q3498942","display_name":"Carboxylate","level":2,"score":0.6395999789237976},{"id":"https://openalex.org/C118629725","wikidata":"https://www.wikidata.org/wiki/Q2686738","display_name":"Deprotonation","level":3,"score":0.5954999923706055},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.5317000150680542},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.4966000020503998},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.47290000319480896},{"id":"https://openalex.org/C2777456753","wikidata":"https://www.wikidata.org/wiki/Q419096","display_name":"Benzothiazole","level":2,"score":0.4611999988555908},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.37599998712539673},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3714999854564667},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.35989999771118164},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.3553999960422516},{"id":"https://openalex.org/C2779485729","wikidata":"https://www.wikidata.org/wiki/Q210385","display_name":"Pyridine","level":2,"score":0.3463999927043915},{"id":"https://openalex.org/C2776640939","wikidata":"https://www.wikidata.org/wiki/Q6643508","display_name":"Hydrogen atom","level":3,"score":0.3398999869823456},{"id":"https://openalex.org/C2779074116","wikidata":"https://www.wikidata.org/wiki/Q134856","display_name":"Carboxylic acid","level":2,"score":0.31380000710487366},{"id":"https://openalex.org/C73922627","wikidata":"https://www.wikidata.org/wiki/Q754943","display_name":"Single crystal","level":2,"score":0.27090001106262207},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.26510000228881836},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.26330000162124634}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1107/s2056989026010686","doi":"https://doi.org/10.1107/s2056989026010686","is_oa":true,"landing_page_url":"https://doi.org/10.1107/s2056989026010686","pdf_url":null,"source":{"id":"https://openalex.org/S2739106167","display_name":"Acta Crystallographica Section E Crystallographic Communications","issn_l":"2056-9890","issn":["2056-9890"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","norway-1","oarl","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320555","host_organization_name":"International Union of Crystallography","host_organization_lineage":["https://openalex.org/P4310320555"],"host_organization_lineage_names":["International Union of Crystallography"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Acta Crystallographica Section E Crystallographic Communications","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1107/s2056989026010686","doi":"https://doi.org/10.1107/s2056989026010686","is_oa":true,"landing_page_url":"https://doi.org/10.1107/s2056989026010686","pdf_url":null,"source":{"id":"https://openalex.org/S2739106167","display_name":"Acta Crystallographica Section E Crystallographic Communications","issn_l":"2056-9890","issn":["2056-9890"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","norway-1","oarl","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320555","host_organization_name":"International Union of Crystallography","host_organization_lineage":["https://openalex.org/P4310320555"],"host_organization_lineage_names":["International Union of Crystallography"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Acta Crystallographica Section E Crystallographic Communications","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W17802608","https://openalex.org/W1527320493","https://openalex.org/W1969057492","https://openalex.org/W1969360633","https://openalex.org/W1978633893","https://openalex.org/W2031158103","https://openalex.org/W2059205366","https://openalex.org/W2064665693","https://openalex.org/W2072871909","https://openalex.org/W2132454074","https://openalex.org/W2139060400","https://openalex.org/W2139471420","https://openalex.org/W2166032823","https://openalex.org/W2267418317","https://openalex.org/W2306019791","https://openalex.org/W2319902168","https://openalex.org/W2695490001","https://openalex.org/W2796093607","https://openalex.org/W2990383942","https://openalex.org/W3147770430","https://openalex.org/W3159829212","https://openalex.org/W4239392968","https://openalex.org/W4411453836"],"related_works":["https://openalex.org/W4402321329","https://openalex.org/W2742379485","https://openalex.org/W2884093944","https://openalex.org/W3207860876","https://openalex.org/W2972335809","https://openalex.org/W3089735377","https://openalex.org/W2598702233","https://openalex.org/W3013154777","https://openalex.org/W959737615","https://openalex.org/W2808249596"],"abstract_inverted_index":{"In":[0],"the":[1,27,31,54,77,84,87,100,104,130,137,142,160,187,206,226,230,237],"title":[2],"salt,":[3],"C":[4],"8":[5,15],"H":[6,14,89],"9":[7],"N":[8,33,79],"2":[9,17,19,155,156],"S":[10,18],"+":[11],"\u00b7C":[12],"10":[13],"NO":[16],"\u2212":[20],",":[21,181,205],"formed":[22],"by":[23,59,83,120,193],"proton":[24],"transfer":[25],"from":[26],"carboxylic":[28],"acid":[29],"to":[30,151,169],"ring":[32,78,131],"atom":[34,80,90],"of":[35,53,67,76,86,103,127,136,147,229],"6-methyl-1,3-benzothiazol-2-amine,":[36],"a":[37,44,92,148],"6-methyl-2,3-dihydro-1,3-benzothiazol-2-iminium":[38],"cation":[39,115],"(":[40,47],"A":[41,178,190],")":[42,49],"and":[43,70,112,116,134,179,198,216],"3-(1,3-benzothiazol-2-ylsulfanyl)propanoate":[45],"anion":[46,117,150,203],"B":[48,180,204],"are":[50,118,209,223],"present.":[51],"Deprotonation":[52],"carboxyl":[55],"group":[56,133],"is":[57,81],"evidenced":[58],"its":[60],"two":[61,105,143],"distinctly":[62],"different":[63,97],"C\u2014O":[64],"bond":[65,110],"lengths":[66,111],"1.281":[68],"(6)":[69,72],"1.220":[71],"\u00c5,":[73],"while":[74],"protonation":[75],"confirmed":[82],"localization":[85],"corresponding":[88],"in":[91,235],"difference-Fourier":[93],"map.":[94],"Despite":[95],"their":[96],"ionic":[98],"states,":[99],"benzothiazole":[101],"fragments":[102],"components":[106,177],"retain":[107],"closely":[108],"comparable":[109],"angles.":[113],"The":[114,219],"linked":[119],"three":[121],"charge-assisted":[122,231],"N\u2014H...O":[123,232],"hydrogen":[124,233],"bonds.":[125],"Two":[126],"these,":[128],"involving":[129],"N\u2014H":[132,139],"one":[135],"amino":[138],"groups,":[140],"bridge":[141],"carboxylate":[144],"O":[145],"atoms":[146],"single":[149],"form":[152],"an":[153],"R":[154],"(8)":[157],"graph-set":[158],"motif;":[159],"third":[161],"links":[162],"these":[163],"ion":[164],"pairs":[165],"into":[166],"layers":[167],"parallel":[168],"(100).":[170],"Hirshfeld":[171],"surface":[172,188],"analysis,":[173],"performed":[174],"separately":[175],"for":[176,189],"shows":[182],"that":[183],"H...H":[184,210],"contacts":[185],"dominate":[186],"(38.9%),":[191],"followed":[192],"C...H/H...C":[194,214],"(24.2%),":[195],"O...H/H...O":[196,217],"(13.0%)":[197],"S...H/H...S":[199,212],"(11.9%)":[200],"contacts.":[201],"For":[202],"principal":[207],"contributions":[208,222],"(27.5%),":[211],"(25.7%),":[213],"(17.2%)":[215],"(15.3%).":[218],"complementary":[220],"H...O/O...H":[221],"consistent":[224],"with":[225],"important":[227],"role":[228],"bonds":[234],"consolidating":[236],"crystal":[238],"packing.":[239]},"counts_by_year":[],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2026-10-21T00:00:00"}