Information card for entry 4131536

Structure parameters

• Formula: C10 H9 F3 O S
• Calculated formula: C10 H9 F3 O S
• SMILES: O1C[C@]1(C(F)(F)F)c1ccc(cc1)SC
• Title of publication: Palladium-Catalyzed Negishi Coupling of α-CF₃ Oxiranyl Zincate: Access to Chiral CF₃-Substituted Benzylic Tertiary Alcohols.
• Authors of publication: Zhang, Hu; Buchwald, Stephen L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 33
• Pages of publication: 11590 - 11594
• a: 8.187 ± 0.0013 Å
• b: 5.4348 ± 0.0008 Å
• c: 11.5306 ± 0.0018 Å
• α: 90°
• β: 98.017 ± 0.003°
• γ: 90°
• Cell volume: 508.04 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0293
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No