Information card for entry 2241777

Structure parameters

• Chemical name: 6'-(4-Methoxyphenyl)-6a'-nitro-6',6a',6b',7',9',11a'-hexahydro-2<i>H</i>-spiro[acenaphthylene-1,11'-chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazol]-2-one
• Formula: C31 H24 N2 O5 S
• Calculated formula: C31 H24 N2 O5 S
• SMILES: C1(=O)c2cccc3cccc(c23)[C@@]21[C@@H]1c3ccccc3O[C@@H](c3ccc(cc3)OC)[C@@]1([C@H]1CSCN21)N(=O)=O.C1(=O)c2cccc3cccc(c23)[C@]21[C@H]1c3ccccc3O[C@H](c3ccc(cc3)OC)[C@]1([C@@H]1CSCN21)N(=O)=O
• Title of publication: Crystal structures of two substituted thiazolidine derivatives
• Authors of publication: Viswanathan, Vijayan; Rao, Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1126 - 1129
• a: 11.1123 ± 0.0005 Å
• b: 11.6373 ± 0.0002 Å
• c: 12.4095 ± 0.0003 Å
• α: 117.812 ± 0.001°
• β: 110.812 ± 0.001°
• γ: 95.468 ± 0.001°
• Cell volume: 1258.89 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes