Information card for entry 7155222

Structure parameters

• Formula: C14 H10 B Cl O2
• Calculated formula: C14 H10 B Cl O2
• SMILES: ClC1=C(OB(O)c2ccccc12)c1ccccc1
• Title of publication: Synthesis of substituted benzooxaborinin-1-ols via palladium-catalysed cyclisation of alkenyl- and alkynyl-boronic acids.
• Authors of publication: Benhamou, Laure; Walker, Daniel W.; Bučar, Dejan-Krešimir; Aliev, Abil E.; Sheppard, Tom D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 8039 - 8043
• a: 7.188 ± 0.0002 Å
• b: 11.2966 ± 0.0003 Å
• c: 15.7477 ± 0.0003 Å
• α: 84.309 ± 0.002°
• β: 86.703 ± 0.002°
• γ: 73.529 ± 0.002°
• Cell volume: 1219.62 ± 0.05 ų
• Cell temperature: 150 ± 0.7 K
• Ambient diffraction temperature: 150 ± 0.7 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: 0.0309
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No