Information card for entry 1559372

Structure parameters

• Formula: C26 H23 O3 P
• Calculated formula: C26 H23 O3 P
• SMILES: [P@@]1(=O)(OC(=C2C(=C([C@@H]2C)c2ccccc2)[C@@H](O1)C)c1ccccc1)c1ccccc1.[P@]1(=O)(OC(=C2C(=C([C@H]2C)c2ccccc2)[C@H](O1)C)c1ccccc1)c1ccccc1
• Title of publication: Access to Substituted Cyclobutenes by Tandem [3,3]-Sigmatropic Rearrangement/[2+2] Cycloaddition of Dipropargylphosphonates under Ag/Co Relay Catalysis
• Authors of publication: Ni, Qijian; Song, Xiaoxiao; Png, Chin Wen; Zhang, Yongliang; Zhao, Yu
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 14.668 ± 0.005 Å
• b: 13.512 ± 0.004 Å
• c: 10.815 ± 0.003 Å
• α: 90°
• β: 92.316 ± 0.009°
• γ: 90°
• Cell volume: 2141.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0753
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No