Information card for entry 1560602

Structure parameters

• Formula: C29 H23 F O5
• Calculated formula: C29 H23 F O5
• SMILES: Fc1cc2/C(=C(/O)C[C@@H](/C(=C\c2cc1)C(=O)OC)C(=O)c1ccccc1)C(=O)c1ccc(cc1)C
• 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: 9.9631 ± 0.0003 Å
• b: 9.1494 ± 0.0002 Å
• c: 13.3605 ± 0.0004 Å
• α: 90°
• β: 102.001 ± 0.003°
• γ: 90°
• Cell volume: 1191.28 ± 0.06 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No