Information card for entry 2206515

Structure parameters

• Chemical name: (1R,2R,2'S)-2-(4-Methylphenylsulfonamido)-1-(pyrrolidine-2'- carboxamido)cyclohexane
• Formula: C18 H27 N3 O3 S
• Calculated formula: C18 H27 N3 O3 S
• SMILES: O=C([C@@H]1CCCN1)N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(cc1)C
• Title of publication: (1<i>R</i>,2<i>R</i>,2'<i>S</i>)-2-(4-Methylphenylsulfonamido)-1-(pyrrolidine-2'-carboxamido)cyclohexane
• Authors of publication: Xinyong Li; Jiarong Chen; Xianggao Meng; Wenjing Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2730 - o2732
• a: 9.8855 ± 0.0007 Å
• b: 9.8856 ± 0.0007 Å
• c: 20.3477 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1988.5 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes