Information card for entry 2006280

Structure parameters

• Formula: C21 H25 N3 O2 S
• Calculated formula: C21 H25 N3 O2 S
• SMILES: S(=O)(=O)(N1[C@@H](CC[C@@H]1c1n(ccc1)C)c1n(ccc1)C)c1ccc(C)cc1
• Title of publication: An Atypical Conformation of a Toluenesulfonamide
• Authors of publication: Helliwell, Madeleine; Zhao, Yuekun; Joule, John A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 884 - 886
• a: 15.24 ± 0.002 Å
• b: 17.22 ± 0.002 Å
• c: 7.8492 ± 0.0008 Å
• α: 90.236 ± 0.01°
• β: 104.33 ± 0.01°
• γ: 79.41 ± 0.01°
• Cell volume: 1960 ± 0.4 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0343
• Goodness-of-fit parameter for all reflections: 1.731
• Goodness-of-fit parameter for significantly intense reflections: 2.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No