Information card for entry 1546667

Structure parameters

• Chemical name: (4<i>Z</i>)-4-(2-Oxopropylidene)-1,3-bis(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C18 H20 N2 O2
• Calculated formula: C18 H20 N2 O2
• SMILES: O=C1N(c2ccccc2NC(=C\C(=O)C)/C1CC=C)CC=C
• Title of publication: (4<i>Z</i>)-4-(2-Oxopropylidene)-1,3-bis(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Sebhaoui, Jihad; El Bakri, Youness; Rayni, Ibtissam; El Bourakadi, Khadija; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: x170493
• a: 8.6864 ± 0.0006 Å
• b: 8.9925 ± 0.0006 Å
• c: 10.9872 ± 0.0007 Å
• α: 110.653 ± 0.001°
• β: 95.111 ± 0.001°
• γ: 104.723 ± 0.001°
• Cell volume: 761.42 ± 0.09 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: 0.0541
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes