Information card for entry 4126211

Structure parameters

• Formula: C18 H13 Br Cl F3 O2
• Calculated formula: C18 H13 Br Cl F3 O2
• SMILES: c1(ccc(cc1)Br)C(=O)OC[C@@](C=C)(C(F)(F)F)c1ccc(cc1)Cl
• Title of publication: Enantioselective Formation of CF3-Bearing All-Carbon Quaternary Stereocenters via C‒H Functionalization of Methanol: Iridium Catalyzed Allene Hydrohydroxymethylation
• Authors of publication: Holmes, Michael; Nguyen, Khoa D.; Schwartz, Leyah A.; Luong, Tom; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.375 ± 0.01 Å
• b: 7.357 ± 0.006 Å
• c: 11.576 ± 0.009 Å
• α: 90°
• β: 116.91 ± 0.04°
• γ: 90°
• Cell volume: 863.9 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1164
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No