Information card for entry 1546710

Structure parameters

• Chemical name: 2-(2-Oxo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-1-yl)acetic acid
• Formula: C17 H14 N2 O3
• Calculated formula: C17 H14 N2 O3
• SMILES: O=C1N(c2ccccc2N=C(C1)c1ccccc1)CC(=O)O
• Title of publication: 2-(2-Oxo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-1-yl)acetic acid
• Authors of publication: Essaghouani, Abdelhanine; Boulhaoua, Mohammed; El Hafi, Mohamed; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: x170120
• a: 17.9752 ± 0.0008 Å
• b: 17.4403 ± 0.0008 Å
• c: 9.2472 ± 0.0004 Å
• α: 90°
• β: 102.892 ± 0.001°
• γ: 90°
• Cell volume: 2825.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes