Information card for entry 1506321

Structure parameters

• Formula: C18 H16 Br F3 O4
• Calculated formula: C18 H16 Br F3 O4
• SMILES: Brc1ccc(cc1)COc1ccc(cc1)[C@@](O)(C(F)(F)F)C(=O)OCC
• Title of publication: Catalytic and highly enantioselective Friedel-Crafts alkylation of aromatic ethers with trifluoropyruvate under solvent-free conditions.
• Authors of publication: Zhao, Jun-Ling; Liu, Li; Sui, Yong; Liu, Yu-Liang; Wang, Dong; Chen, Yong-Jun
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 26
• Pages of publication: 6127 - 6130
• a: 5.9829 ± 0.0011 Å
• b: 7.272 ± 0.0014 Å
• c: 41.691 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1813.9 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No