Information card for entry 1547234

Structure parameters

• Formula: C23 H21 F3 N2 O S
• Calculated formula: C23 H21 F3 N2 O S
• SMILES: S(/C=C(C(=O)Nc1c2ncccc2ccc1)/c1ccc(cc1)C(C)(C)C)C(F)(F)F
• Title of publication: Pd-Catalyzed Diastereoselective Trifluoromethylthiolation of Functionalized Acrylamides.
• Authors of publication: Zhao, Qun; Poisson, Thomas; Pannecoucke, Xavier; Bouillon, Jean-Philippe; Besset, Tatiana
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5106 - 5109
• a: 17.843 ± 0.002 Å
• b: 22.6128 ± 0.0017 Å
• c: 23.019 ± 0.002 Å
• α: 90°
• β: 104.466 ± 0.01°
• γ: 90°
• Cell volume: 8993.3 ± 1.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1823
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections: 0.159
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1344
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No