Information card for entry 2242695

Structure parameters

• Chemical name: (4<i>Z</i>)-1-Butyl-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(c2ccccc2N/C(=C\C(=O)C)C1)CCCC
• Title of publication: Crystal structure and Hirshfeld surface analysis of (4<i>Z</i>)-1-butyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Chkirate, Karim; Sebbar, Nada Kheira; Hökelek, Tuncer; Krishnan, Damodaran; Mague, Joel T.; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1669 - 1673
• a: 9.1132 ± 0.0006 Å
• b: 12.6676 ± 0.0009 Å
• c: 12.8164 ± 0.0009 Å
• α: 91.344 ± 0.001°
• β: 99.537 ± 0.001°
• γ: 96.34 ± 0.001°
• Cell volume: 1448.87 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes