Information card for entry 4514776

Structure parameters

• Formula: C27 H25 O3 P S
• Calculated formula: C27 H25 O3 P S
• SMILES: [P@](=O)(c1ccccc1)(/C=C(/SCC(=O)OC)c1ccc(cc1)C)C#Cc1ccc(cc1)C
• Title of publication: Asymmetric Synthesis of P-Stereogenic Compounds via Thulium(III)-Catalyzed Desymmetrization of Dialkynylphosphine Oxides
• Authors of publication: Zhang, Yu; Zhang, Fengcai; Chen, Long; Xu, Jian; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 4834
• a: 13.6131 ± 0.0004 Å
• b: 35.785 ± 0.0011 Å
• c: 9.9738 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4858.7 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No