Information card for entry 1543540

Structure parameters

• Chemical name: 4-(2-Oxopropylidene)-1,3-bis(prop-2-yn-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: O=C1N(c2c(NC(=C\C(=O)C)/C1CC#C)cccc2)CC#C
• Title of publication: 4-(2-Oxopropyl)-1,3-bis(prop-2-yn-1-yl)-2,3,4,5-tetrahydro-1,5-benzodiazepin-2(1<i>H</i>)-one
• Authors of publication: Sebhaoui, Jihad; El Bakri, Youness; Rayni, Ibtissam; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x161013
• a: 8.6905 ± 0.0002 Å
• b: 9.0249 ± 0.0003 Å
• c: 10.824 ± 0.0003 Å
• α: 68.803 ± 0.001°
• β: 78.52 ± 0.001°
• γ: 72.98 ± 0.001°
• Cell volume: 752.69 ± 0.04 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: 0.0412
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes