Information card for entry 2231690

Structure parameters

• Chemical name: Diethyl 1-benzyl-2,2-dioxo-4-phenyl-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate
• Formula: C26 H31 N O6 S
• Calculated formula: C26 H31 N O6 S
• SMILES: CCOC(=O)[C@@H]1[C@@H](c2ccccc2)N2CCC[C@H]2[C@@](S1(=O)=O)(Cc1ccccc1)C(=O)OCC.CCOC(=O)[C@H]1[C@H](c2ccccc2)N2CCC[C@@H]2[C@](S1(=O)=O)(Cc1ccccc1)C(=O)OCC
• Title of publication: Diethyl 1-benzyl-2,2-dioxo-4-phenyl-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate
• Authors of publication: Chitradevi, A.; Athimoolam, S.; Bahadur, S. Asath; Indumathi, S.; Perumal, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2268
• a: 13.5232 ± 0.0009 Å
• b: 16.8402 ± 0.0012 Å
• c: 12.1789 ± 0.0009 Å
• α: 90°
• β: 116.568 ± 0.001°
• γ: 90°
• Cell volume: 2480.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes