Information card for entry 4127403

Structure parameters

• Common name: Gandelman335b (Andreii)
• Formula: C24 H21 F3 S
• Calculated formula: C24 H21 F3 S
• SMILES: S(Cc1ccccc1)[C@H](C(F)(F)F)c1ccc2c3ccccc3C(c2c1)(C)C
• 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: 10.2316 ± 0.0009 Å
• b: 6.1453 ± 0.0005 Å
• c: 16.0261 ± 0.0014 Å
• α: 90°
• β: 92.615 ± 0.002°
• γ: 90°
• Cell volume: 1006.61 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No