Information card for entry 2210225

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-5-(phenylsulfonyl)perhydro-1,3-thiazolo[3,4-a]pyrrolo[4,5- c]pyrrole
• Formula: C20 H21 Cl N2 O2 S2
• Calculated formula: C20 H21 Cl N2 O2 S2
• SMILES: Clc1ccc([C@H]2SC[C@H]3N2[C@H]2[C@H](CN(S(=O)(=O)c4ccccc4)C2)C3)cc1.Clc1ccc([C@@H]2SC[C@@H]3N2[C@@H]2[C@@H](CN(S(=O)(=O)c4ccccc4)C2)C3)cc1
• Title of publication: 2-(4-Chlorophenyl)-5-(phenylsulfonyl)perhydro-1,3-thiazolo[3,4-<i>a</i>]pyrrolo[4,5-<i>c</i>]pyrrole
• Authors of publication: G. Senthil Kumar; K. Chinnakali; M. Poornachandran; R. Raghunathan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3799 - o3801
• a: 10.4869 ± 0.0002 Å
• b: 11.2536 ± 0.0002 Å
• c: 16.422 ± 0.0002 Å
• α: 90°
• β: 94.052 ± 0.001°
• γ: 90°
• Cell volume: 1933.2 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0348
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes