{"id":"https://openalex.org/W7223189259","doi":"https://doi.org/10.26434/chemrxiv.15010819/v1","title":"Polymorphism, Crystal Habit and Intermolecular Contact Topology in Benzothiazine Derivatives: A Comparative Hirshfeld Surface Analysis of Seven Crystal Structures","display_name":"Polymorphism, Crystal Habit and Intermolecular Contact Topology in Benzothiazine Derivatives: A Comparative Hirshfeld Surface Analysis of Seven Crystal Structures","publication_year":2026,"publication_date":"2026-10-22","ids":{"openalex":"https://openalex.org/W7223189259","doi":"https://doi.org/10.26434/chemrxiv.15010819/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15010819/v1","doi":"https://doi.org/10.26434/chemrxiv.15010819/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15010819/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010819/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010819/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5159243319","display_name":"Pavlo Bondarenko","orcid":"https://orcid.org/0009-0009-1553-1158","observed_orcids":["https://orcid.org/0009-0009-1553-1158"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Pavlo Bondarenko","raw_affiliation_strings":["Independent Researcher"],"raw_orcid":"https://orcid.org/0009-0009-1553-1158","affiliations":[{"raw_affiliation_string":"Independent Researcher","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5159243319"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10464","display_name":"Crystal structures of chemical compounds","score":0.63919997215271,"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":0.63919997215271,"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":0.3142000138759613,"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/T13454","display_name":"Phenothiazines and Benzothiazines Synthesis and Activities","score":0.032600000500679016,"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/benzothiazine-derivatives","display_name":"benzothiazine derivatives","score":0.9739999771118164},{"id":"https://openalex.org/keywords/polymorphism","display_name":"polymorphism","score":0.8489999771118164},{"id":"https://openalex.org/keywords/crystal-morphology","display_name":"crystal morphology","score":0.9929999709129333},{"id":"https://openalex.org/keywords/positional-disorder","display_name":"positional disorder","score":0.7770000100135803},{"id":"https://openalex.org/keywords/hirshfeld-surface-analysis","display_name":"Hirshfeld surface analysis","score":0.9039999842643738},{"id":"https://openalex.org/keywords/intermolecular-contacts","display_name":"intermolecular contacts","score":0.8040000200271606},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.6759999990463257}],"concepts":[{"id":"https://openalex.org/C61276311","wikidata":"https://www.wikidata.org/wiki/Q624543","display_name":"Monoclinic crystal system","level":3,"score":0.7121000289916992},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.6881999969482422},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.6640999913215637},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5824999809265137},{"id":"https://openalex.org/C2780159532","wikidata":"https://www.wikidata.org/wiki/Q2011750","display_name":"Benzothiazine","level":2,"score":0.5688999891281128},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.541100025177002},{"id":"https://openalex.org/C79191725","wikidata":"https://www.wikidata.org/wiki/Q505892","display_name":"Crystal habit","level":3,"score":0.526199996471405},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.519599974155426},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.41119998693466187},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.39100000262260437},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.39100000262260437},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.38440001010894775},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.28450000286102295},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2831999957561493},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.26350000500679016},{"id":"https://openalex.org/C149737253","wikidata":"https://www.wikidata.org/wiki/Q3240252","display_name":"Polymorphism (computer science)","level":4,"score":0.2581999897956848},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.25049999356269836}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15010819/v1","doi":"https://doi.org/10.26434/chemrxiv.15010819/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15010819/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010819/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15010819/v1","doi":"https://doi.org/10.26434/chemrxiv.15010819/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15010819/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010819/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7223189259.pdf","grobid_xml":"https://content.openalex.org/works/W7223189259.grobid-xml"},"referenced_works_count":6,"referenced_works":["https://openalex.org/W2091439890","https://openalex.org/W2132525235","https://openalex.org/W2806720473","https://openalex.org/W2996050613","https://openalex.org/W4210627944","https://openalex.org/W4401916766"],"related_works":["https://openalex.org/W2007158004","https://openalex.org/W4210478677","https://openalex.org/W2916650052","https://openalex.org/W2530824667","https://openalex.org/W2315746667","https://openalex.org/W3008808777","https://openalex.org/W2318159604","https://openalex.org/W4291392515","https://openalex.org/W2737173012","https://openalex.org/W4365999127"],"abstract_inverted_index":{"Seven":[0],"deposited":[1],"benzothiazine":[2],"crystal":[3,18,21],"structures":[4,19],"(CCDC":[5],"1835802,":[6],"1835803,":[7],"1964377\u20131964379,":[8],"and":[9,23,36,50,53,60,120,174],"2102851\u20132102852)":[10],"were":[11,30],"reanalysed":[12],"to":[13,58,75,88,104,149,169],"distinguish":[14,170],"differences":[15],"in":[16,40,73,77,130,158],"periodic":[17],"from":[20,71,86,102,146],"habit":[22],"positional":[24],"disorder.":[25],"Eight":[26],"independent":[27,108],"molecular":[28],"environments":[29],"evaluated":[31],"with":[32,54,99],"fragment-based":[33],"Hirshfeld":[34],"surfaces":[35],"element-resolved":[37],"contact":[38,97,139],"contributions":[39,69,182],"Multiwfn.":[41],"Convergence":[42],"was":[43],"assessed":[44],"at":[45,152],"grid":[46],"spacings":[47],"of":[48,110,118,124,136],"0.20":[49],"0.15":[51,81],"Bohr":[52],"crystal-environment":[55],"clusters":[56],"extending":[57],"4":[59],"6":[61],"\u00c5.":[62],"In":[63],"the":[64,125,134,137,143,159,167],"2018":[65],"polymorph":[66],"pair,":[67],"H\u00b7\u00b7\u00b7C/C\u00b7\u00b7\u00b7H":[68,116],"increase":[70],"10.647%":[72],"2M":[74],"16.932%":[76],"2O":[78],"(6":[79],"\u00c5,":[80],"Bohr),":[82],"whereas":[83],"H\u00b7\u00b7\u00b7H":[84],"decreases":[85],"40.277%":[87],"36.922%.":[89],"The":[90,106],"2020":[91],"deposits":[92],"share":[93],"closely":[94],"similar":[95],"major":[96],"contributions,":[98],"H\u00b7\u00b7\u00b7F/F\u00b7\u00b7\u00b7H":[100],"ranging":[101],"24.193%":[103],"24.600%.":[105],"two":[107],"molecules":[109],"monoclinic":[111],"CCDC":[112,131],"2102852":[113],"exhibit":[114],"distinct":[115],"fractions":[117],"19.048%":[119],"22.066%.":[121],"Alternative":[122],"orientations":[123],"disordered":[126],"CF":[127],"3":[128],"group":[129],"1964379":[132],"preserve":[133],"identity":[135],"dominant":[138],"categories":[140],"but":[141],"change":[142],"F\u00b7\u00b7\u00b7F":[144],"contribution":[145],"3.482%":[147],"(major)":[148],"1.884%":[150],"(minor":[151,157],"all":[153],"sites)":[154],"or":[155],"2.871%":[156],"central":[160],"molecule":[161],"only).":[162],"This":[163],"comparative":[164],"analysis":[165],"illustrates":[166],"need":[168],"polymorphism,":[171],"habit,":[172],"disorder":[173],"chemical":[175],"substitution":[176],"when":[177],"interpreting":[178],"contact-area":[179],"descriptors;":[180],"percentage":[181],"do":[183],"not":[184],"measure":[185],"interaction":[186],"energies.":[187]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-10-22T00:00:00"}
