Information card for entry 4036567

Structure parameters

• Formula: C17 H13 Cl O2
• Calculated formula: C17 H13 Cl O2
• SMILES: Clc1ccc(C(=O)CC2c3c(cccc3)C(=O)C2)cc1
• 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: 14.3087 ± 0.001 Å
• b: 7.3431 ± 0.0004 Å
• c: 14.219 ± 0.0009 Å
• α: 90°
• β: 116.132 ± 0.008°
• γ: 90°
• Cell volume: 1341.28 ± 0.17 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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 all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No