Information card for entry 7158574

Structure parameters

• Formula: C26 H37 B O P
• Calculated formula: C26 H37 B O P
• SMILES: [P@@](c1ccccc1c1c(cccc1)O)([C@H]1[C@H](C(C)C)CC[C@H](C1)C)(CCCC)[BH3]
• Title of publication: The stereoselective conversion of epimerized alkoxyl phosphine–borane to P,C, axial-stereogenic tertiary phosphine via cleavage of P–O bond
• Authors of publication: Zhai, De-Hua; Yan, Bing-Xia; Li, Zhan-Cai; Lin, Zhu; Li, Qiang; Wang, Yan-Lan; Zheng, Hong-Xing; Zhao, Chang-Qiu
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 12.84 ± 0.05 Å
• b: 13.69 ± 0.05 Å
• c: 14.68 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2580 ± 16 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 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: 0.2276
• Residual factor for significantly intense reflections: 0.1183
• Weighted residual factors for significantly intense reflections: 0.2873
• Weighted residual factors for all reflections included in the refinement: 0.35
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No