Information card for entry 2212257

Structure parameters

• Chemical name: (3aR,6S,6aR)-cis-6-Benzyl-1-(4-chlorophenyl)-5- tosylperhydropyrrolo[3,4-b]pyrrole
• Formula: C26 H27 Cl N2 O2 S
• Calculated formula: C26 H27 Cl N2 O2 S
• SMILES: Clc1ccc(N2[C@H]3[C@H](CN(S(=O)(=O)c4ccc(cc4)C)[C@@H]3Cc3ccccc3)CC2)cc1
• Title of publication: (3a<i>R</i>,6<i>S</i>,6a<i>R</i>)-<i>cis</i>-6-Benzyl-1-(4-chlorophenyl)-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: o652 - o653
• a: 10.3604 ± 0.0002 Å
• b: 10.7859 ± 0.0002 Å
• c: 21.0024 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2346.94 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes