Information card for entry 2242593

Structure parameters

• Chemical name: Diethyl 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-1,3-dicarboxylate
• Formula: C26 H29 Cl2 N O6 S
• Calculated formula: C26 H29 Cl2 N O6 S
• SMILES: S1(=O)(=O)[C@]([C@@H]2N(CCC2)[C@H]([C@@H]1C(=O)OCC)c1ccc(Cl)cc1)(C(=O)OCC)Cc1ccc(Cl)cc1.S1(=O)(=O)[C@@]([C@H]2N(CCC2)[C@@H]([C@H]1C(=O)OCC)c1ccc(Cl)cc1)(C(=O)OCC)Cc1ccc(Cl)cc1
• Title of publication: Isomorphous diethyl 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-1,3-dicarboxylate and its 1-(4-methylbenzyl)-4-(4-methylphenyl)-substituted analogue obeying the chloro‒methyl exchange rule
• Authors of publication: Sribala, R.; Srinivasan, N.; Indumathi, S.; Krishnakumar, R. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1267 - 1271
• a: 11.6596 ± 0.0004 Å
• b: 14.5734 ± 0.0004 Å
• c: 15.7 ± 0.0005 Å
• α: 90°
• β: 104.635 ± 0.002°
• γ: 90°
• Cell volume: 2581.19 ± 0.14 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: 0.0771
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1433
• 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