Information card for entry 1544651

Structure parameters

• Chemical name: (3<i>S</i>,4<i>S</i>)-1-Benzyl-3-hydroxy-4-phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C22 H20 N2 O2
• Calculated formula: C22 H20 N2 O2
• SMILES: O[C@H]1[C@@H](Nc2c(N(C1=O)Cc1ccccc1)cccc2)c1ccccc1.O[C@@H]1[C@H](Nc2c(N(C1=O)Cc1ccccc1)cccc2)c1ccccc1
• Title of publication: 1-Benzyl-3-hydroxy-4-phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Rida, Mohammed; El Bakri, Youness; Doumbia, Mohamadou Lamine; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161849
• a: 8.9169 ± 0.0002 Å
• b: 17.636 ± 0.0005 Å
• c: 11.7937 ± 0.0003 Å
• α: 90°
• β: 109.199 ± 0.001°
• γ: 90°
• Cell volume: 1751.51 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes