Information card for entry 1502550

Structure parameters

• Formula: C11 H11 F3 O3
• Calculated formula: C11 H11 F3 O3
• SMILES: FC(F)(F)[C@@H]1c2c(O[C@H]1O)c(OCC)ccc2.FC(F)(F)[C@H]1c2c(O[C@@H]1O)c(OCC)ccc2
• Title of publication: Expedient preparation of trifluoromethyl-substituted benzofuranols.
• Authors of publication: Morandi, Bill; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 5984 - 5985
• a: 10.3649 ± 0.0016 Å
• b: 13.029 ± 0.002 Å
• c: 8.3029 ± 0.001 Å
• α: 90°
• β: 109.022 ± 0.005°
• γ: 90°
• Cell volume: 1060 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No