Information card for entry 7107888

Structure parameters

• Formula: C7 H6 Br N O
• Calculated formula: C7 H6 Br N O
• SMILES: Brc1ccc(/C=N/O)cc1
• Title of publication: Electrochemical tandem synthesis of oximes from alcohols using KNO3 as the nitrogen source, mediated by tin microspheres in aqueous medium
• Authors of publication: Li Zhang; He Chen; Zhenggen Zha; Zhiyong Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6574
• a: 6.1832 ± 0.0007 Å
• b: 4.7807 ± 0.0006 Å
• c: 25.509 ± 0.005 Å
• α: 90°
• β: 94.353 ± 0.015°
• γ: 90°
• Cell volume: 751.9 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No