Information card for entry 1545174

Structure parameters

• Formula: C15 H12 B Cl O3
• Calculated formula: C15 H12 B Cl O3
• SMILES: Clc1ccc(C(=O)C[C@H]2OB(O)c3c2cccc3)cc1
• Title of publication: Organocatalytic, enantioselective synthesis of benzoxaboroles via Wittig/oxa-Michael reaction Cascade of α-formyl boronic acids.
• Authors of publication: Hazra, Gurupada; Maity, Sanjay; Bhowmick, Sudipto; Ghorai, Prasanta
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 3026 - 3030
• a: 13.0121 ± 0.001 Å
• b: 5.2339 ± 0.0004 Å
• c: 19.82 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1349.82 ± 0.18 ų
• Cell temperature: 142 ± 2 K
• Ambient diffraction temperature: 142 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No