Information card for entry 2209099

Structure parameters

• Chemical name: 2-(p-Bromophenyl)-5-(benzenesulfonyl)perhydrothiazolidine[3,4-a]pyrrolo[4,5-c] pyrrole
• Formula: C20 H21 Br N2 O2 S2
• Calculated formula: C20 H21 Br N2 O2 S2
• SMILES: Brc1ccc([C@@H]2SC[C@@H]3N2[C@@H]2[C@@H](CN(S(=O)(=O)c4ccccc4)C2)C3)cc1.Brc1ccc([C@H]2SC[C@H]3N2[C@H]2[C@H](CN(S(=O)(=O)c4ccccc4)C2)C3)cc1
• Title of publication: 2-(4-Bromophenyl)-5-(phenylsulfonyl)perhydrothiazolo[3,4-<i>a</i>]pyrrolo[4,5-<i>c</i>]pyrrole
• Authors of publication: R. Praveen Kumar; D. Gayathri; D. Velmurugan; K. Ravikumar; M. Poornachandran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2429 - o2431
• a: 10.5926 ± 0.0006 Å
• b: 11.4144 ± 0.0006 Å
• c: 16.6896 ± 0.0009 Å
• α: 90°
• β: 94.102 ± 0.001°
• γ: 90°
• Cell volume: 2012.74 ± 0.19 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: 0.0467
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes