Information card for entry 1504312

Structure parameters

• Formula: C13 H12 Br F3 O3
• Calculated formula: C13 H12 Br F3 O3
• SMILES: Brc1ccc(cc1)C(=C)C[C@](C(F)(F)F)(C(=O)OC)O
• Title of publication: Highly enantioselective ketone-ene reactions of trifluoropyruvate: significant counterion effect of the In(III)-pybox complex.
• Authors of publication: Zhao, Jun-Feng; Tjan, Teguh-Budiono W; Tan, Boon-Hong; Loh, Teck-Peng
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 5714 - 5716
• a: 6.8098 ± 0.0004 Å
• b: 8.2633 ± 0.0006 Å
• c: 23.9486 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1347.62 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1231
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No