Information card for entry 2237873

Structure parameters

• Chemical name: Ethyl 3-(4-chlorobenzoyl)-1-(4-chlorobenzyl)-4-(4-chlorophenyl)-2,2-dioxo-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1-carboxylate
• Formula: C30 H28 Cl3 N O5 S
• Calculated formula: C30 H28 Cl3 N O5 S
• SMILES: [C@@H]1([C@H](C(=O)c2ccc(cc2)Cl)S(=O)(=O)[C@]([C@H]2CCCN12)(C(=O)OCC)Cc1ccc(cc1)Cl)c1ccc(cc1)Cl.[C@H]1([C@@H](C(=O)c2ccc(cc2)Cl)S(=O)(=O)[C@@]([C@@H]2CCCN12)(C(=O)OCC)Cc1ccc(cc1)Cl)c1ccc(cc1)Cl
• Title of publication: Ethyl 3-(4-chlorobenzoyl)-1-(4-chlorobenzyl)-4-(4-chlorophenyl)-2,2-dioxo-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1-carboxylate
• Authors of publication: Chitradevi, A.; Athimoolam, S.; Bahadur, S. Asath; Indumathi, S.; Perumal, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o706 - o707
• a: 14.0476 ± 0.0008 Å
• b: 17.1365 ± 0.0009 Å
• c: 13.823 ± 0.0008 Å
• α: 90°
• β: 115.893 ± 0.001°
• γ: 90°
• Cell volume: 2993.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes