Information card for entry 1553467

Structure parameters

• Formula: C14 H10 Br N O2
• Calculated formula: C14 H10 Br N O2
• SMILES: c1c(cccc1[C@@H]1C(=O)Oc2c(N1)cccc2)Br
• Title of publication: Rhodium-catalyzed asymmetric arylation of N- and O-containing cyclic aldimines: facile and efficient access to highly optically active 3,4-dihydrobenzo[1,4]oxazin-2-ones and dihydroquinoxalinones
• Authors of publication: Zhang, Xu; Xu, Bin; Xu, Ming-Hua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 944
• a: 4.4197 ± 0.0005 Å
• b: 11.6677 ± 0.0013 Å
• c: 22.915 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1181.7 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1053
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No