{"doi":"10.1107/s2056989017013342","title":"Crystal structure of a new polymorph of di(thiophen-3-yl) ketone","abstract":"<jats:p>The crystal structure of the title compound, C<jats:sub>9</jats:sub>H<jats:sub>6</jats:sub>OS<jats:sub>2</jats:sub>, represents a new polymorph. The crystal structure was solved in the orthorhombic space group<jats:italic>Pbcn</jats:italic>with one half of the molecule in the asymmetric unit. The thiophene rings are perfectly planar and twisted with respect to each other, showing the molecule to be in an S,O-<jats:italic>trans</jats:italic>/S,O-<jats:italic>trans</jats:italic>conformation. In the crystal, C—H...O hydrogen bonds connect the molecules into layers extending parallel to the<jats:italic>ab</jats:italic>plane. The crystal structure also features π–π interactions.</jats:p>","journal":"Acta Crystallographica Section E Crystallographic Communications","year":2017,"id":30006,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":0,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":1,"is_dataset":false,"is_dataset_confidence":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":164061,"name":"André U. Augustin","orcid":null,"position":1,"is_corresponding":false},{"id":164062,"name":"Wilhelm Seichter","orcid":null,"position":2,"is_corresponding":false},{"id":154978,"name":"Edwin Weber","orcid":null,"position":3,"is_corresponding":false},{"id":164060,"name":"Jörg Hübscher","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"base_score":0.0,"endowment":0.0,"datacite_reuse_total":1,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"29250381","pmcid":"PMC5730318","openalex_id":"https://openalex.org/W2756563266","authors":[],"funders":[{"funder_name":"Deutsche Forschungsgemeinschaft","grant_id":"DFG Priority Program 1362","title":null},{"funder_name":"Deutsche Forschungsgemeinschaft","grant_id":"unidentified","title":"unidentified"},{"funder_name":"European Union (European Regional Development Fund)","grant_id":"","title":null},{"funder_name":"Ministry of Science and Art of Saxony","grant_id":"","title":null}],"total_grants":4,"fwci":0.0,"citation_percentile":0.13440406,"influential_citations":0,"citation_trend":[],"oa_status":"gold","license":"cc-by","oa_locations":[{"url":"https://journals.iucr.org/e/issues/2017/10/00/qm2119/qm2119.pdf","host_type":"journal"},{"url":"https://journals.iucr.org/e/issues/2017/10/00/qm2119/qm2119.pdf","host_type":"GOLD"},{"url":"https://journals.iucr.org/e/issues/2017/10/00/qm2119/qm2119.pdf","host_type":"publisher"},{"url":"http://journals.iucr.org/e/issues/2017/10/00/qm2119/qm2119.pdf","host_type":"publisher"},{"url":"https://doi.org/10.1107/s2056989017013342","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/29250381","host_type":"repository"},{"url":"https://doaj.org/article/7484823127b8440da08b2b2c8158a5d4","host_type":"repository"},{"url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5730318","host_type":"repository"},{"url":"http://doi.org/10.1107/S2056989017013342","host_type":"repository"},{"url":"https://europepmc.org/articles/PMC5730318","host_type":"Europe_PMC"},{"url":"https://europepmc.org/articles/PMC5730318?pdf=render","host_type":"Europe_PMC"},{"url":"http://dx.doi.org/10.1107/S2056989017013342","host_type":""},{"url":"https://dx.doi.org/10.1107/s2056989017013342","host_type":""}],"fields_of_study":["Crystal structures of chemical compounds","Crystallography and molecular interactions","Synthesis of heterocyclic compounds","Medicine","Chemistry","01 natural sciences","0104 chemical sciences"],"mesh_terms":[],"keywords":["Orthorhombic crystal system","Chemistry","Crystal structure","Molecule","Crystallography","Crystal (programming language)","Hydrogen bond","Thiophene","Ketone","Group (periodic table)","Planar","Stereochemistry","Organic chemistry","Polymorphism","C—h⋯o Hydrogen Bonding","C—h⋯π Inter­action","Di(thio­phen-3-yl) Ketone","QD901-999","C—H...O hydrogen bonding","C—H...π interaction","di(thiophen-3-yl) ketone","Research Communications"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Clean water and sanitation"}],"linked_datasets":[{"doi":"10.5517/ccdc.csd.cc1pw70t","title":"CCDC 1575296: Experimental Crystal Structure Determination","publisher":"Cambridge Crystallographic Data Centre","resource_type":"Dataset"}],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-06-09T01:36:47.462798Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}