Information card for entry 1549006

Structure parameters

• Chemical name: (4<i>Z</i>)-1-Benzyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C19 H18 N2 O2
• Calculated formula: C19 H18 N2 O2
• SMILES: O=C1N(c2c(NC(=C\C(=O)C)/C1)cccc2)Cc1ccccc1
• Title of publication: A monoclinic modification of (4<i>Z</i>)-1-benzyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Samba, Mohamed; Minnih, Mohamed Said; El Bakri, Youness; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 2
• Pages of publication: x180326
• a: 8.9229 ± 0.0005 Å
• b: 18.8922 ± 0.001 Å
• c: 9.7147 ± 0.0005 Å
• α: 90°
• β: 104.879 ± 0.001°
• γ: 90°
• Cell volume: 1582.73 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes