Information card for entry 2212254

Structure parameters

• Chemical name: cis-1-(4-Bromophenyl)-6-ethyl-5-tosylperhydropyrrolo[3,4-b]pyrrole
• Formula: C21 H25 Br N2 O2 S
• Calculated formula: C21 H25 Br N2 O2 S
• SMILES: Brc1ccc(N2[C@H]3[C@H](CN(S(=O)(=O)c4ccc(cc4)C)[C@@H]3CC)CC2)cc1.Brc1ccc(N2[C@@H]3[C@@H](CN(S(=O)(=O)c4ccc(cc4)C)[C@H]3CC)CC2)cc1
• Title of publication: <i>cis</i>-1-(4-Bromophenyl)-6-ethyl-5-tosylperhydropyrrolo[3,4-<i>b</i>]pyrrole
• Authors of publication: K. Chinnakali; M. Poornachandran; R. Raghunathan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o650 - o651
• a: 7.7131 ± 0.0003 Å
• b: 19.664 ± 0.0008 Å
• c: 12.9518 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1964.4 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.082
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes