Information card for entry 1503311

Structure parameters

• Formula: C12 H15 B Br2 O3
• Calculated formula: C12 H15 B Br2 O3
• SMILES: B1(c2c(Br)ccc(c2Br)O)OC(C(C)(C)O1)(C)C
• 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: 9.867 ± 0.002 Å
• b: 11.972 ± 0.002 Å
• c: 13.193 ± 0.003 Å
• α: 90°
• β: 98.78 ± 0.03°
• γ: 90°
• Cell volume: 1540.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2306
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No