Information card for entry 2205869

Structure parameters

• Chemical name: 7'-(4-Methoxyphenyl)-chroman-3-spiro-6'-hexahydro-1H-pyrrolo[1,2-c]thiazole- 5'-spiro-3''-1''H-indole-4,2''(3''H)-dione
• Formula: C28 H24 N2 O4 S
• Calculated formula: C28 H24 N2 O4 S
• SMILES: S1C[C@@H]2N([C@]3(c4c(NC3=O)cccc4)[C@@]3([C@H]2c2ccc(OC)cc2)C(=O)c2c(OC3)cccc2)C1.S1C[C@H]2N([C@@]3(c4c(NC3=O)cccc4)[C@]3([C@@H]2c2ccc(OC)cc2)C(=O)c2c(OC3)cccc2)C1
• Title of publication: 7'-(4-Methoxyphenyl)chroman-3-spiro-6'-hexahydro-1<i>H</i>-pyrrolo[1,2-<i>c</i>]thiazole-5'-spiro-3''-1''<i>H</i>-indole-4,2''(3''<i>H</i>)-dione
• Authors of publication: S. Selvanayagam; Jasmin Paul; D. Velmurugan; K. Ravikumar; R. Rathna Durga; R. Raghunathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1585 - o1587
• a: 9.5561 ± 0.0006 Å
• b: 16.1035 ± 0.0011 Å
• c: 15.2631 ± 0.001 Å
• α: 90°
• β: 91.213 ± 0.01°
• γ: 90°
• Cell volume: 2348.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes