Information card for entry 2240932

Structure parameters

• Chemical name: 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1<i>H</i>-benzo[<i>b</i>][1,4]diazepine hemihydrate
• Formula: C12 H19 N2 O0.5
• Calculated formula: C12 H19 N2 O0.5
• SMILES: N1c2c(NC(CC1C)(C)C)cccc2.O
• Title of publication: Crystal structure of 2,2,4-trimethyl-2,3,4,5-tetrahydro-1<i>H</i>-benzo[<i>b</i>][1,4]diazepine hemihydrate
• Authors of publication: Ezhilarasi, K. S.; Akila, A.; Ponnuswamy, S.; Revathi, B. K.; Usha, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o570 - o571
• a: 9.0548 ± 0.001 Å
• b: 23.246 ± 0.002 Å
• c: 11.5613 ± 0.0014 Å
• α: 90°
• β: 100.483 ± 0.003°
• γ: 90°
• Cell volume: 2392.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes