Information card for entry 4132859

Structure parameters

• Formula: C23 H22 O
• Calculated formula: C23 H22 O
• SMILES: O=C(CC[C@@H](c1ccccc1)C)c1ccc(cc1)c1ccccc1
• Title of publication: Rhodium-Catalyzed Enantioconvergent Isomerization of Homoallylic and Bishomoallylic Secondary Alcohols.
• Authors of publication: Huang, Rui-Zhi; Lau, Kai Kiat; Li, Zhaofeng; Liu, Tang-Lin; Zhao, Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 44
• Pages of publication: 14647 - 14654
• a: 5.7976 ± 0.0004 Å
• b: 9.0018 ± 0.0007 Å
• c: 32.4827 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1695.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0289
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No