Information card for entry 4026159

Structure parameters

• Formula: C25 H21 F3 N2 O2 S
• Calculated formula: C25 H21 F3 N2 O2 S
• SMILES: S(=O)(=O)(N1C[C@H](c2c([nH]c3c2cccc3)[C@@H]1c1ccccc1)C(F)(F)F)c1ccc(cc1)C
• Title of publication: Enantioselective Friedel-Crafts Alkylation of Indoles with Trifluoroethylidene Malonates by Copper-Bis(oxazoline) Complexes: Construction of Trifluoromethyl-Substituted Stereogenic Tertiary Carbon Center
• Authors of publication: Lele Wen; Qilong Shen; Xiaolong Wan; Long Lu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2282 - 2285
• a: 10.7183 ± 0.0014 Å
• b: 8.8432 ± 0.0012 Å
• c: 12.4477 ± 0.0017 Å
• α: 90°
• β: 103.81 ± 0.002°
• γ: 90°
• Cell volume: 1145.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No