Information card for entry 8102336

Structure parameters

• Chemical name: (<i>Z</i>)-1,3-diallyl-4-(2-oxopropylidene)-4,5-dihydro-1<i>H</i>-1,5- benzodiazepin-2(3<i>H</i>)-one
• Formula: C18 H20 N2 O2
• Calculated formula: C18 H20 N2 O2
• SMILES: c12ccccc1NC(=C\C(=O)C)/C(C(=O)N2CC=C)CC=C
• Title of publication: Crystal structure of (Z)-1,3-diallyl-4-(2-oxopropylidene)-4,5-dihydro-1H-1,5-benzodiazepin-2(3H)-one, C18H20N2O2
• Authors of publication: Rachid Bouhfid; Said Lazar; El Mokhtar Essassi; Jean-Michel Leger; Christian Jarry; Gérald Guillaumet
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 4
• Pages of publication: 435
• a: 8.889 ± 0.004 Å
• b: 9.062 ± 0.002 Å
• c: 11.087 ± 0.001 Å
• α: 111.27 ± 0.01°
• β: 94.91 ± 0.02°
• γ: 104.8 ± 0.03°
• Cell volume: 788.7 ± 0.4 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: 0.0637
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No