Information card for entry 2213211

Structure parameters

• Chemical name: 1-Benzoyl-6-ethyl-5-(phenylsulfonyl)perhydropyrrolo[3,4-b]pyrrole
• Formula: C21 H26 N2 O2 S
• Calculated formula: C21 H26 N2 O2 S
• SMILES: S(=O)(=O)(N1[C@H]([C@@H]2N(Cc3ccccc3)CC[C@@H]2C1)CC)c1ccccc1
• Title of publication: 1-Benzoyl-6-ethyl-5-(phenylsulfonyl)perhydropyrrolo[3,4-<i>b</i>]pyrrole
• Authors of publication: E. Theboral Sugi Kamala; 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: o2256 - o2257
• a: 8.1022 ± 0.0002 Å
• b: 9.9925 ± 0.0002 Å
• c: 24.8288 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2010.17 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes