Information card for entry 7155532

Structure parameters

• Formula: C15 H10 N2 O2
• Calculated formula: C15 H10 N2 O2
• SMILES: c12ccccc1nc(c(=O)[nH]2)C(=O)c1ccccc1
• Title of publication: Metal-free oxidative ring contraction of benzodiazepinones: an entry to quinoxalinones.
• Authors of publication: Mtiraoui, Hasan; Renault, Kevin; Sanselme, Morgane; Msaddek, Moncef; Renard, Pierre-Yves; Sabot, Cyrille
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3060 - 3068
• a: 14.4594 ± 0.0015 Å
• b: 5.6092 ± 0.0006 Å
• c: 15.0823 ± 0.0015 Å
• α: 90°
• β: 105.035 ± 0.002°
• γ: 90°
• Cell volume: 1181.4 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No