Information card for entry 7158815

Structure parameters

• Formula: C12 H11 F3 O
• Calculated formula: C12 H11 F3 O
• SMILES: FC(F)(F)C1=CCOc2cc(c(cc12)C)C
• Title of publication: Synthesis of 4-trifluoromethyl-2H-chromenes via the reaction of 2-(trifluoroacetyl)phenols with vinyltriphenylphosphonium chloride
• Authors of publication: Golubev, Alexander S.; Ostapchuk, Petr N.; Strelkova, Tatyana V.; Kagramanov, Nikolai D.; Suponitsky, Kyrill; Takazova, Rina; Chkanikov, Nikolai D.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 9.7631 ± 0.0012 Å
• b: 10.243 ± 0.0014 Å
• c: 10.4343 ± 0.0013 Å
• α: 90°
• β: 92.382 ± 0.004°
• γ: 90°
• Cell volume: 1042.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0753
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No