Information card for entry 1503312

Structure parameters

• Formula: C7 H8 B Br O3
• Calculated formula: C7 H8 B Br O3
• SMILES: B(c1cc(Br)ccc1OC)(O)O
• Title of publication: Gold(III)-catalyzed halogenation of aromatic boronates with N-halosuccinimides.
• Authors of publication: Qiu, Di; Mo, Fanyang; Zheng, Zhitong; Zhang, Yan; Wang, Jianbo
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 5474 - 5477
• a: 7.6062 ± 0.0015 Å
• b: 8.0825 ± 0.0016 Å
• c: 8.2497 ± 0.0016 Å
• α: 68.67 ± 0.03°
• β: 69.49 ± 0.03°
• γ: 85.84 ± 0.03°
• Cell volume: 441.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2269
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No