Information card for entry 1505877

Structure parameters

• Formula: C21 H20 F3 N O5
• Calculated formula: C21 H20 F3 N O5
• SMILES: FC(F)(F)[C@@H]([C@@H](O)c1ccc(OC)cc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
• Title of publication: Highly stereoselective TiCl4-Catalyzed Evans-aldol and Et3Al-mediated Reformatsky reactions. Efficient accesses to optically active syn- or anti-alpha-trifluoromethyl-beta-hydroxy carboxylic acid derivatives.
• Authors of publication: Shimada, Taichi; Yoshioka, Masamitsu; Konno, Tsutomu; Ishihara, Takashi
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 1129 - 1131
• a: 17.779 ± 0.003 Å
• b: 5.731 ± 0.001 Å
• c: 9.827 ± 0.002 Å
• α: 90°
• β: 98.24 ± 0.01°
• γ: 90°
• Cell volume: 991 ± 0.3 ų
• Cell temperature: 198.1 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 significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No