Information card for entry 1555711

Structure parameters

• Formula: C14 H7 Br N2 O4
• Calculated formula: C14 H7 Br N2 O4
• SMILES: Brc1c(c2oc(=O)c3c(n2)cccc3)cc(N(=O)=O)cc1
• Title of publication: Selective Oxidative Decarbonylative Cleavage of Unstrained C(sp(3))-C(sp(2)) Bond: Synthesis of Substituted Benzoxazinones.
• Authors of publication: Verma, Ajay; Kumar, Sangit
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4388 - 4391
• a: 3.8804 ± 0.0007 Å
• b: 7.5188 ± 0.0014 Å
• c: 43.727 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1275.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No