{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Palme PR"],"funding":["German Research Foundation","German Research Foundation (DFG)","Mukoviszidose Institut gGmbH (Bonn, Germany), the research and development arm of the German Cystic Fibrosis Association Mukoviszidose e. V."],"pagination":["375-382"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11299207"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["80(Pt 8)"],"pubmed_abstract":["The title compound, 3-[(benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione, C<sub>12</sub>H<sub>9</sub>NO<sub>5</sub> (3), is a precursor to an antimycobacterial squaramide. Block-shaped crystals of a monoclinic form (3-I, space group P2<sub>1</sub>/c, Z = 8, Z' = 2) and needle-shaped crystals of a triclinic form (3-II, space group P-1, Z = 4, Z' = 2) were found to crystallize concomitantly. In both crystal forms, R<sub>2</sub><sup>2</sup>(10) dimers assemble through N-H...O=C hydrogen bonds. These dimers are formed from crystallographically unique molecules in 3-I, but exhibit crystallographic C<sub>i</sub> symmetry in 3-II. Twinning by pseudomerohedry was encountered in the crystals of 3-II. The conformations of 3 in the solid forms 3-I and 3-II are different from one another"],"journal":["Acta crystallographica. Section C, Structural chemistry"],"pubmed_title":["3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione: polymorphism and twinning of a precursor to an antimycobacterial squaramide."],"pmcid":["PMC11299207"],"funding_grant_id":["2202","432291016"],"pubmed_authors":["Goddard R","Imming P","Palme PR","Seidel RW","Richter A"],"additional_accession":[]},"is_claimable":false,"name":"3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione: polymorphism and twinning of a precursor to an antimycobacterial squaramide.","description":"The title compound, 3-[(benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione, C<sub>12</sub>H<sub>9</sub>NO<sub>5</sub> (3), is a precursor to an antimycobacterial squaramide. Block-shaped crystals of a monoclinic form (3-I, space group P2<sub>1</sub>/c, Z = 8, Z' = 2) and needle-shaped crystals of a triclinic form (3-II, space group P-1, Z = 4, Z' = 2) were found to crystallize concomitantly. In both crystal forms, R<sub>2</sub><sup>2</sup>(10) dimers assemble through N-H...O=C hydrogen bonds. These dimers are formed from crystallographically unique molecules in 3-I, but exhibit crystallographic C<sub>i</sub> symmetry in 3-II. Twinning by pseudomerohedry was encountered in the crystals of 3-II. The conformations of 3 in the solid forms 3-I and 3-II are different from one another","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Aug","modification":"2026-06-01T13:33:53.781Z","creation":"2024-11-09T01:56:41.181Z"},"accession":"S-EPMC11299207","cross_references":{"pubmed":["38967633"],"doi":["10.1107/S2053229624006211"]}}