Information card for entry 2227152

Structure parameters

• Chemical name: Ethyl 2-(2-oxo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-1-yl)acetate
• Formula: C19 H18 N2 O3
• Calculated formula: C19 H18 N2 O3
• SMILES: O=C1N(CC(=O)OCC)c2ccccc2N=C(c2ccccc2)C1
• Title of publication: Ethyl 2-(2-oxo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-1-yl)acetate
• Authors of publication: Ballo, Daouda; Ahabchane, Noureddine Hamou; Zouihri, Hafid; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2070
• a: 12.5198 ± 0.0004 Å
• b: 11.7911 ± 0.0003 Å
• c: 11.2058 ± 0.0003 Å
• α: 90°
• β: 97.843 ± 0.002°
• γ: 90°
• Cell volume: 1638.75 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes