Information card for entry 1517430

Structure parameters

• Formula: C92 H134 Cl Li2 N2 O11 Sm
• Calculated formula: C92 H134 Cl Li2 N2 O11 Sm
• SMILES: [Sm]1234(Oc5c(cc(cc5C[N]53CCC[C@H]5C(O1)(c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1C[N]14CCC[C@H]1C(O2)(c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C.[Cl]([Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Asymmetric Epoxidation of Unsaturated Ketones Catalyzed by Heterobimetallic Rare Earth-Lithium Complexes Bearing Phenoxy-Functionalized Chiral Diphenylprolinolate Ligand.
• Authors of publication: Qian, Qinqin; Tan, Yufang; Zhao, Bei; Feng, Tao; Shen, Qi; Yao, Yingming
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4516
• a: 17.6443 ± 0.001 Å
• b: 17.7644 ± 0.0011 Å
• c: 28.917 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9063.8 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0796
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No