Information card for entry 4036565

Structure parameters

• Formula: C19 H14 Br F3 O4 S
• Calculated formula: C19 H14 Br F3 O4 S
• SMILES: Brc1ccc(cc1)C(=O)/C=C/C=C(\OS(=O)(=O)C(F)(F)F)c1ccc(cc1)C
• 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: 8.4568 ± 0.0006 Å
• b: 8.586 ± 0.0004 Å
• c: 13.1824 ± 0.0007 Å
• α: 99.649 ± 0.004°
• β: 94.116 ± 0.005°
• γ: 94.563 ± 0.005°
• Cell volume: 937.11 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No