Information card for entry 1549346

Structure parameters

• Chemical name: (3<i>R</i>,4<i>Z</i>)-1,3-Diethyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C16 H20 N2 O2
• Calculated formula: C16 H20 N2 O2
• SMILES: O=C1N(c2ccccc2NC(=C\C(=O)C)/C1CC)CC
• Title of publication: (3<i>R</i>,4<i>Z</i>)-1,3-Diethyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: El Foujji, Laila; Sebhaoui, Jihad; El Bakri, Youness; El Ghayati, L'houssaine; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 4
• Pages of publication: x180515
• a: 8.8546 ± 0.0002 Å
• b: 8.9841 ± 0.0002 Å
• c: 9.5523 ± 0.0002 Å
• α: 98.481 ± 0.001°
• β: 96.412 ± 0.001°
• γ: 106.772 ± 0.001°
• Cell volume: 710 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes