Information card for entry 1547530

Structure parameters

• Formula: C10 H7 Br N2 O
• Calculated formula: C10 H7 Br N2 O
• SMILES: Brc1cc2ncc(nc2cc1)C(=O)C
• Title of publication: Electrocatalytic Minisci Acylation Reaction of N-Heteroarenes Mediated by NH4I.
• Authors of publication: Wang, Qing-Qing; Xu, Kun; Jiang, Yang-Ye; Liu, Yong-Guo; Sun, Bao-Guo; Zeng, Cheng-Chu
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5517 - 5520
• a: 7.1898 ± 0.0002 Å
• b: 19.2245 ± 0.0004 Å
• c: 7.5937 ± 0.0002 Å
• α: 90°
• β: 113.318 ± 0.003°
• γ: 90°
• Cell volume: 963.87 ± 0.05 ų
• Cell temperature: 293.02 ± 0.1 K
• Ambient diffraction temperature: 293.02 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No