Information card for entry 4127402

Structure parameters

• Common name: Gandelman332b (Andreii)
• Formula: C23 H27 F3 O10 S
• Calculated formula: C23 H27 F3 O10 S
• SMILES: S([C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)[C@H](C(F)(F)F)c1cc(OC)ccc1
• Title of publication: Organotitanium Nucleophiles in Asymmetric Cross-Coupling Reaction: Stereoconvergent Synthesis of Chiral α-CF₃ Thioethers.
• Authors of publication: Varenikov, Andrii; Gandelman, Mark
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 28
• Pages of publication: 10994 - 10999
• a: 13.492 ± 0.005 Å
• b: 6.731 ± 0.002 Å
• c: 16.668 ± 0.006 Å
• α: 90°
• β: 113.874 ± 0.003°
• γ: 90°
• Cell volume: 1384.2 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No