Information card for entry 2211275

Structure parameters

• Chemical name: 4,4-Dimethyl-4,5-dihydro-1H-1,5-benzodiazepin-2(3H)-one
• Formula: C11 H14 N2 O
• Calculated formula: C11 H14 N2 O
• SMILES: O=C1Nc2c(NC(C1)(C)C)cccc2
• Title of publication: 4,4-Dimethyl-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Authors of publication: Rashid, Naghmana; Hasan, Mashooda; Yusof, Nurdiyana M.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5887 - o5888
• a: 9.355 ± 0.003 Å
• b: 10.335 ± 0.003 Å
• c: 10.781 ± 0.003 Å
• α: 90°
• β: 91.106 ± 0.006°
• γ: 90°
• Cell volume: 1042.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.05
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes