Information card for entry 2223293

Structure parameters

• Chemical name: 2,2,4-Trimethyl-5-(4-tolylsulfonyl)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepine
• Formula: C19 H24 N2 O2 S
• Calculated formula: C19 H24 N2 O2 S
• SMILES: S(=O)(=O)(N1[C@@H](CC(Nc2c1cccc2)(C)C)C)c1ccc(cc1)C
• Title of publication: 2,2,4-Trimethyl-5-(4-tolylsulfonyl)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepine
• Authors of publication: Ravichandran, K.; Sathiyaraj, K.; Ilango, S. S.; Ponnuswamy, S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2363 - o2364
• a: 7.3658 ± 0.0003 Å
• b: 14.8013 ± 0.0008 Å
• c: 17.4556 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1903.07 ± 0.17 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: 0.0871
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes