Information card for entry 1550365

Structure parameters

• Chemical name: 4-Methyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Formula: C10 H10 N2 O
• Calculated formula: C10 H10 N2 O
• SMILES: c12c(cccc1)N=C(CC(=O)N2)C
• Title of publication: 4-Methyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Authors of publication: Dioukhane, Khadim; Aouine, Younas; Faraj, Hassane; Alami, Anouar; Essassi, El Mokhtar; Zouihri, Hafid
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: x181718
• a: 7.5676 ± 0.0002 Å
• b: 10.7802 ± 0.0002 Å
• c: 11.4092 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 930.77 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes