Information card for entry 2233331

Structure parameters

• Chemical name: 3-Hydroxy-4-phenyl-1-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>- 1,5-benzodiazepin-2-one
• Formula: C18 H18 N2 O2
• Calculated formula: C18 H18 N2 O2
• SMILES: C=CCN1c2ccccc2N[C@@H]([C@H](C1=O)O)c1ccccc1.C=CCN1c2ccccc2N[C@H]([C@@H](C1=O)O)c1ccccc1
• Title of publication: 3-Hydroxy-4-phenyl-1-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Rida, Mohamed; Mamari, Khalil; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o238
• a: 51.6665 ± 0.0008 Å
• b: 14.5766 ± 0.0002 Å
• c: 11.9316 ± 0.0002 Å
• α: 90°
• β: 90.965 ± 0.002°
• γ: 90°
• Cell volume: 8984.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes