Information card for entry 7230581

Structure parameters

• Formula: C15 H0 Br N O
• Calculated formula: C15 H12 Br N O
• Title of publication: Iron(iii)-catalyzed selective N‒O bond cleavage to prepare tetrasubstituted pyridines and 3,5-disubstituted isoxazolines from N-vinyl-α,β-unsaturated ketonitrones
• Authors of publication: Chen, Chun-Hua; Wu, Qing-Yan; Wei, Cui; Liang, Cui; Su, Gui-Fa; Mo, Dong-Liang
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 12
• Pages of publication: 2722
• a: 29.72 ± 0.04 Å
• b: 5.675 ± 0.007 Å
• c: 7.425 ± 0.009 Å
• α: 90°
• β: 95.29 ± 0.02°
• γ: 90°
• Cell volume: 1247 ± 3 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No