Information card for entry 2213210

Structure parameters

• Chemical name: cis-1-(4-Bromophenyl)-6-ethyl-5-(phenylsulfonyl)perhydropyrrolo[3,4-b]pyrrole
• Formula: C20 H23 Br N2 O2 S
• Calculated formula: C20 H23 Br N2 O2 S
• SMILES: C1C[C@@H]2CN([C@H]([C@@H]2N1c1ccc(cc1)Br)CC)S(=O)(=O)c1ccccc1.C1C[C@H]2CN([C@@H]([C@H]2N1c1ccc(cc1)Br)CC)S(=O)(=O)c1ccccc1
• Title of publication: <i>cis</i>-1-(4-Bromophenyl)-6-ethyl-5-(phenylsulfonyl)perhydropyrrolo[3,4-<i>b</i>]pyrrole
• Authors of publication: S. Nirmala; K. Palani; L. Sudha; M. Poornachandran; R. Raghunathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2254 - o2255
• a: 7.9894 ± 0.0002 Å
• b: 18.8355 ± 0.0005 Å
• c: 12.9451 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1948.03 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes