Information card for entry 1503331

Structure parameters

• Formula: C24 H22 Cl2 F3 N O3
• Calculated formula: C24 H22 Cl2 F3 N O3
• SMILES: C[C@@H](c1cccc2c1cccc2)N.C(=O)([C@@](C(F)(F)F)(C#Cc1ccccc1)O)O.C(Cl)Cl
• Title of publication: Highly enantioselective alkynylation of trifluoropyruvate with alkynylsilanes catalyzed by the BINAP-Pd complex: access to α-trifluoromethyl-substituted tertiary alcohols.
• Authors of publication: Aikawa, Kohsuke; Hioki, Yūta; Mikami, Koichi
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 5716 - 5719
• a: 12.899 ± 0.006 Å
• b: 6.511 ± 0.003 Å
• c: 15.349 ± 0.008 Å
• α: 90°
• β: 112.318 ± 0.006°
• γ: 90°
• Cell volume: 1192.5 ± 1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.1251
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2845
• Weighted residual factors for all reflections included in the refinement: 0.3041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No