Information card for entry 2206392

Structure parameters

• Chemical name: 1-(p-Bromophenyl)-5-tosylperhydropyrrolo[3,4-b]pyrrole
• Formula: C19 H21 Br N2 O2 S
• Calculated formula: C19 H21 Br N2 O2 S
• SMILES: Brc1ccc(N2[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@H]3CC2)cc1.Brc1ccc(N2[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]3CC2)cc1
• Title of publication: 1-(<i>p</i>-Bromophenyl)-5-<i>p</i>-tosylperhydropyrrolo[3,4-<i>b</i>]pyrrole
• Authors of publication: S. Selvanayagam; D. Velmurugan; K. Ravikumar; M. Poornachandran; R. Raghunathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2493 - o2495
• a: 17.7114 ± 0.0013 Å
• b: 7.8569 ± 0.0006 Å
• c: 14.3048 ± 0.001 Å
• α: 90°
• β: 110.589 ± 0.001°
• γ: 90°
• Cell volume: 1863.5 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes