Information card for entry 2237768

Structure parameters

• Chemical name: 2-Chloro-1-(2,4,4-trimethyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-1-yl)ethanone
• Formula: C14 H19 Cl N2 O
• Calculated formula: C14 H19 Cl N2 O
• SMILES: C1(CC(C)N(c2ccccc2N1)C(=O)CCl)(C)C
• Title of publication: 2-Chloro-1-(2,4,4-trimethyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-1-yl)ethanone
• Authors of publication: Thiruselvam, V.; Rajakumari, D. Deepa; Akila, A.; Ponnuswamy, S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o874
• a: 10.3971 ± 0.0003 Å
• b: 12.2589 ± 0.0003 Å
• c: 11.0994 ± 0.0003 Å
• α: 90°
• β: 93.953 ± 0.001°
• γ: 90°
• Cell volume: 1411.33 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes