Information card for entry 2005474

Structure parameters

• Formula: C12 H16 N2 O2 S
• Calculated formula: C12 H16 N2 O2 S
• SMILES: S(=O)(=O)(/N=C\1N(CCC1)C)c1ccc(cc1)C
• Title of publication: <i>N</i>-(1-Methyl-2-pyrrolidinylidene)-<i>p</i>-toluenesulfonamide: a Condensation Product of 4-Methylphenylsulfonyl Isocyanate and 1-Methyl-2-pyrrolidone
• Authors of publication: Fortes, A. G.; Johnstone, R. A. W.; Mahmood, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2569 - 2570
• a: 8.469 ± 0.008 Å
• b: 13.474 ± 0.008 Å
• c: 11.256 ± 0.009 Å
• α: 90°
• β: 106.29 ± 0.06°
• γ: 90°
• Cell volume: 1232.9 ± 1.7 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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 significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0579
• Goodness-of-fit parameter for significantly intense reflections: 1.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No