Information card for entry 2210227

Structure parameters

• Chemical name: 2-(4-Methylphenyl)-5-(phenylsulfonyl)perhydro-1,3-thiazolo[3,4- a]pyrrolo[4,5-c]pyrrole
• Formula: C21 H24 N2 O2 S2
• Calculated formula: C21 H24 N2 O2 S2
• SMILES: S1C[C@H]2N([C@H]3[C@H](CN(S(=O)(=O)c4ccccc4)C3)C2)[C@H]1c1ccc(cc1)C.S1C[C@@H]2N([C@@H]3[C@@H](CN(S(=O)(=O)c4ccccc4)C3)C2)[C@@H]1c1ccc(cc1)C
• Title of publication: 2-(4-Methylphenyl)-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: o3802 - o3804
• a: 8.9672 ± 0.0001 Å
• b: 10.404 ± 0.0001 Å
• c: 10.6794 ± 0.0001 Å
• α: 88.311 ± 0.001°
• β: 72.555 ± 0.001°
• γ: 83.761 ± 0.001°
• Cell volume: 944.871 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes