Information card for entry 4514779

Structure parameters

• Formula: C53 H82 F9 N4 O15 S3 Tm
• Calculated formula: C53 H82 F9 N4 O15 S3 Tm
• SMILES: [Tm]123([O]=C(Nc4c(C(C)C)cc(C(C)C)cc4C(C)C)[C@H]4N(=[O]1)(CCCN1(=[O]2)[C@H]2CCC[C@H]2C[C@H]1C(Nc1c(C(C)C)cc(cc1C(C)C)C(C)C)=[O]3)[C@@H]1[C@H](C4)CCC1)([OH]C)(OS(=O)(=O)C(F)(F)F)[OH2].FC(S(=O)(=O)[O-])(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 15.6161 ± 0.0016 Å
• b: 19.6361 ± 0.0019 Å
• c: 21.6999 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6654 ± 1.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• 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: 0.0989
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No