Information card for entry 1545649

Structure parameters

• Chemical name: (3<i>S</i>)-3,8-Dibromo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazapin-2-one
• Formula: C15 H10 Br2 N2 O
• Calculated formula: C15 H10 Br2 N2 O
• SMILES: Brc1cc2NC(=O)C(Br)C(=Nc2cc1)c1ccccc1
• Title of publication: (3<i>S</i>)-3,8-Dibromo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazapin-2-one
• Authors of publication: Essaghouani, Abdelhanine; Boulhaoua, Mohammed; Lahmidi, Sanae; Mohamed Abdelahi, Mohamed Mokhtar; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170389
• a: 7.8931 ± 0.0008 Å
• b: 9.9295 ± 0.001 Å
• c: 10.2411 ± 0.0011 Å
• α: 101.751 ± 0.001°
• β: 105.968 ± 0.002°
• γ: 109.482 ± 0.001°
• Cell volume: 687.77 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes