Information card for entry 2232759

Structure parameters

• Chemical name: 7'-(4-Bromophenyl)-5',6',7',7a'-tetrahydrodispiro[indan-2,5'- pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione
• Formula: C28 H20 Br N O3 S
• Calculated formula: C28 H20 Br N O3 S
• SMILES: Brc1ccc([C@H]2[C@@]3(C4(N5[C@@H]2CSC5)C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3)cc1.Brc1ccc([C@@H]2[C@]3(C4(N5[C@H]2CSC5)C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3)cc1
• Title of publication: 7'-(4-Bromophenyl)-5',6',7',7a'-tetrahydrodispiro[indan-2,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione
• Authors of publication: Wei, Ang Chee; Ali, Mohamed Ashraf; Yoon, Yeong Keng; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3274
• a: 10.2871 ± 0.0011 Å
• b: 11.1375 ± 0.0012 Å
• c: 11.5877 ± 0.0013 Å
• α: 115.511 ± 0.002°
• β: 90.075 ± 0.002°
• γ: 97.347 ± 0.002°
• Cell volume: 1186 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes