Information card for entry 1544438

Structure parameters

• Chemical name: (4<i>Z</i>)-1-Dodecyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C24 H36 N2 O2
• Calculated formula: C24 H36 N2 O2
• SMILES: O=C1N(c2ccccc2NC(=C\C(=O)C)/C1)CCCCCCCCCCCC
• Title of publication: (4<i>Z</i>)-1-Dodecyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Sebhaoui, Jihad; El Bakri, Youness; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161696
• a: 8.2589 ± 0.0009 Å
• b: 8.3715 ± 0.0009 Å
• c: 18.097 ± 0.002 Å
• α: 87.327 ± 0.006°
• β: 82.242 ± 0.006°
• γ: 63.248 ± 0.007°
• Cell volume: 1106.9 ± 0.2 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: 0.0636
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes