Information card for entry 4514778

Structure parameters

• Formula: C51 H84 F9 N4 O18 Pr S3
• Calculated formula: C51 H84 F9 N4 O18 Pr S3
• SMILES: [Pr]123([O]=C(Nc4c(C(C)C)cccc4C(C)C)[C@H]4N(=[O]2)([C@@H]2[C@H](C4)CCC2)CCCN2(=[O]1)[C@@H](C[C@H]1[C@@H]2CCC1)C(Nc1c(cccc1C(C)C)C(C)C)=[O]3)(OS(=O)(=O)C(F)(F)F)([OH]C)([OH]C)[OH]C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.CO.CO
• 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: 12.1823 ± 0.0013 Å
• b: 16.5445 ± 0.0019 Å
• c: 16.408 ± 0.0019 Å
• α: 90°
• β: 101.368 ± 0.004°
• γ: 90°
• Cell volume: 3242.2 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No