Information card for entry 2241776

Structure parameters

• Chemical name: 6'-Ferrocenyl-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: C34 H26 Fe N2 O4 S
• Calculated formula: C34 H26 Fe N2 O4 S
• SMILES: C1(=O)c2cccc3cccc(c23)[C@@]21[C@H]1[C@@]([C@H]3CSCN23)([C@H]([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)Oc2c1cccc2)N(=O)=O.C1(=O)c2cccc3cccc(c23)[C@]21[C@@H]1[C@]([C@@H]3CSCN23)([C@@H]([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)Oc2c1cccc2)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: 11.782 ± 0.005 Å
• b: 16.741 ± 0.005 Å
• c: 14.147 ± 0.005 Å
• α: 90°
• β: 98.013 ± 0.005°
• γ: 90°
• Cell volume: 2763.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes