Information card for entry 1560603

Structure parameters

• Formula: C15 H15 F O2
• Calculated formula: C15 H15 F O2
• SMILES: Fc1ccc2c(c(c(O)c(CCCC)c2)C=O)c1
• Title of publication: Formal [4 + 4]-, [4 + 3]-, and [4 + 2]-cycloaddition reactions of donor‒acceptor cyclobutenes, cyclopropenes and siloxyalkynes induced by Brønsted acid catalysis
• Authors of publication: Zheng, Haifeng; Wang, Rui; Wang, Kan; Wherritt, Daniel; Arman, Hadi; Doyle, Michael P.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 4819 - 4824
• a: 7.3867 ± 0.0002 Å
• b: 19.0785 ± 0.0005 Å
• c: 9.3357 ± 0.0002 Å
• α: 90°
• β: 111.972 ± 0.003°
• γ: 90°
• Cell volume: 1220.09 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No