Information card for entry 1546588

Structure parameters

• Chemical name: (4<i>Z</i>)-4-(2-Oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: O=C1Nc2ccccc2N/C(=C\C(=O)C)C1
• Title of publication: (4<i>Z</i>)-4-(2-Oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Sebhaoui, Jihad; El Bakri, Youness; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x171057
• a: 4.5801 ± 0.0009 Å
• b: 10.87 ± 0.002 Å
• c: 10.971 ± 0.002 Å
• α: 101.043 ± 0.003°
• β: 98.854 ± 0.003°
• γ: 99.868 ± 0.003°
• Cell volume: 518.21 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.2708
• Weighted residual factors for all reflections included in the refinement: 0.2811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes