Information card for entry 1546607

Structure parameters

• Formula: C10 H9 F3 O3
• Calculated formula: C10 H9 F3 O3
• SMILES: O[C@@]1(Oc2ccc(OC)cc2C1)C(F)(F)F
• Title of publication: Dearomatization Approach to 2-Trifluoromethylated Benzofuran and Dihydrobenzofuran Products.
• Authors of publication: Smith, David T.; Vitaku, Edon; Njardarson, Jon T.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3508 - 3511
• a: 7.631 ± 0.0004 Å
• b: 8.0161 ± 0.0004 Å
• c: 16.2346 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 993.08 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0292
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No