Information card for entry 4034448

Structure parameters

• Formula: C12 H9 F3 O3
• Calculated formula: C12 H9 F3 O3
• SMILES: FC(F)(F)[C@]12Oc3ccccc3[C@@H]2[C@H](C(=O)O1)C.FC(F)(F)[C@@]12Oc3ccccc3[C@H]2[C@@H](C(=O)O1)C
• Title of publication: Construction of a CF₃-Containing Benzofurofuranone Skeleton from Coumarins via Reductive Coupling and Acid-Mediated Ring Contraction.
• Authors of publication: Zhang, Tianyuan; Shimizu, Yuhei; Fukaya, Shuhei; Sawa, Tomofumi; Maekawa, Hirofumi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 12165 - 12171
• a: 12.4419 ± 0.0003 Å
• b: 5.90535 ± 0.00012 Å
• c: 15.1818 ± 0.0011 Å
• α: 90°
• β: 100.222 ± 0.007°
• γ: 90°
• Cell volume: 1097.76 ± 0.09 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 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 significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No