Information card for entry 7157413

Structure parameters

• Formula: C18 H25 B O3
• Calculated formula: C18 H25 B O3
• Title of publication: Examination of pinanediol-boronic acid ester formation in aqueous media: relevance to the relative stability of trigonal and tetrahedral boronate esters.
• Authors of publication: Martínez-Aguirre, Mayte A; Flores-Alamo, Marcos; Medrano, Felipe; Yatsimirsky, Anatoly K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 2716 - 2726
• a: 6.2351 ± 0.0005 Å
• b: 12.5482 ± 0.0009 Å
• c: 20.861 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1632.1 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No