Information card for entry 1544693

Structure parameters

• Chemical name: 3-Hydroxy-4-phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C15 H14 N2 O2
• Calculated formula: C15 H14 N2 O2
• SMILES: O[C@@H]1[C@@H](Nc2c(NC1=O)cccc2)c1ccccc1.O[C@H]1[C@H](Nc2c(NC1=O)cccc2)c1ccccc1
• Title of publication: 3-Hydroxy-4-phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one: <i>cis</i> isomer
• Authors of publication: Rida, Mohammed; El Bakri, Youness; Doumbia, Mohamadou Lamine; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161879
• a: 5.519 ± 0.002 Å
• b: 21.594 ± 0.008 Å
• c: 9.917 ± 0.004 Å
• α: 90°
• β: 90.405 ± 0.005°
• γ: 90°
• Cell volume: 1181.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes