Information card for entry 2201318

Structure parameters

• Chemical name: N-(3-Cyano-2-oxo-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]pyridin-1- yl)-4-methylbenzenesulfonamide
• Formula: C18 H19 N3 O3 S
• Calculated formula: C18 H19 N3 O3 S
• SMILES: S(=O)(=O)(Nn1c(=O)c(cc2CCCCCc12)C#N)c1ccc(cc1)C
• Title of publication: <i>N</i>-(3-Cyano-2-oxo-2,5,6,7,8,9-hexahydro-1<i>H</i>-cyclohepta[<i>b</i>]pyridin-1-yl)-4-methylbenzenesulfonamide
• Authors of publication: Elgemeie, Galal H.; Mahmoud, Mahmoud A.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1293 - o1295
• a: 11.7423 ± 0.0016 Å
• b: 11.905 ± 0.0014 Å
• c: 12.2458 ± 0.0014 Å
• α: 90°
• β: 91.816 ± 0.012°
• γ: 90°
• Cell volume: 1711 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes