Information card for entry 4514613

Structure parameters

• Formula: C23 H29 B O3
• Calculated formula: C23 H29 B O3
• SMILES: O[C@]1([C@](CC1)(c1ccccc1)CB1OC(C)(C)C(O1)(C)C)c1ccccc1
• Title of publication: Asymmetric Synthesis of Boryl-Functionalized Cyclobutanols
• Authors of publication: Whyte, Andrew; Mirabi, Bijan; Torelli, Alexa; Prieto, Liher; Bajohr, Jonathan; Lautens, Mark
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 9253
• a: 11.8365 ± 0.0003 Å
• b: 12.8133 ± 0.0004 Å
• c: 13.5157 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2049.85 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0274
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No