Information card for entry 1560604

Structure parameters

• Formula: C28 H20 F N O4
• Calculated formula: C28 H20 F N O4
• SMILES: O(C(=O)C1=Cc2ccc(F)cc2c2c(noc2c2ccccc2)CC1C(=O)c1ccccc1)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: 12.28538 ± 0.00014 Å
• b: 20.3181 ± 0.0002 Å
• c: 8.91344 ± 0.0001 Å
• α: 90°
• β: 99.0372 ± 0.0011°
• γ: 90°
• Cell volume: 2197.31 ± 0.04 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0394
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No