Information card for entry 4036566

Structure parameters

• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: O(c1ccc(cc1)C(=O)CC1c2c(C(=O)C1)cccc2)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: 17.2307 ± 0.0004 Å
• b: 5.43162 ± 0.00016 Å
• c: 14.8169 ± 0.0004 Å
• α: 90°
• β: 98.184 ± 0.002°
• γ: 90°
• Cell volume: 1372.6 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No