Information card for entry 4036568

Structure parameters

• Formula: C18 H12 Cl F3 O4 S
• Calculated formula: C18 H12 Cl F3 O4 S
• SMILES: S(=O)(=O)(O/C(=C\C=C\C(=O)c1ccccc1)c1ccc(Cl)cc1)C(F)(F)F
• Title of publication: Transformations of Conjugated Enynones in the Superacid CF3SO3H. Synthesis of Butadienyl Triflates, Indanones, and Indenes.
• Authors of publication: Saulnier, Steve; Golovanov, Alexander A.; Ivanov, Alexandr Yu; Boyarskaya, Irina A.; Vasilyev, Aleksander V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 1967 - 1980
• a: 20.6536 ± 0.0018 Å
• b: 8.4595 ± 0.0006 Å
• c: 10.5343 ± 0.0009 Å
• α: 90°
• β: 102.696 ± 0.008°
• γ: 90°
• Cell volume: 1795.5 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.1054
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No