Information card for entry 1543729

Structure parameters

• Chemical name: (4<i>E</i>)-1-Decyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C22 H32 N2 O2
• Calculated formula: C22 H32 N2 O2
• SMILES: O=C1N(c2c(N/C(=C\C(=O)C)C1)cccc2)CCCCCCCCCC
• Title of publication: (4<i>E</i>)-1-Decyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Sebhaoui, Jihad; Zang Ondo, Cherryl Mirabelle; El Bakri, Youness; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161174
• a: 8.4132 ± 0.0014 Å
• b: 8.487 ± 0.0014 Å
• c: 16.67 ± 0.003 Å
• α: 83.56 ± 0.002°
• β: 85.919 ± 0.002°
• γ: 62.599 ± 0.002°
• Cell volume: 1049.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes