Information card for entry 1507641

Structure parameters

• Formula: C7 H6 Br N O
• Calculated formula: C7 H6 Br N O
• SMILES: c1cc(ccc1NC=O)Br
• Title of publication: Mn-promoted Aerobic Oxidative C-C Bond Cleavage of Aldehydes with Dioxygen Activation: A Simple Synthetic Approach to Formamides.
• Authors of publication: Zhang, Chun; Xu, Zejun; Shen, Tao; Wu, Guolin; Zhang, Liangren; Jiao, Ning
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2362 - 2365
• a: 10.8222 ± 0.0006 Å
• b: 9.7805 ± 0.0006 Å
• c: 13.6084 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1440.4 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No