Information card for entry 1559370

Structure parameters

• Formula: C24 H21 O3 P
• Calculated formula: C24 H21 O3 P
• SMILES: [P@]1(=O)(OC(=C2C[C@@H]([C@@H]2CO1)c1ccccc1)c1ccccc1)c1ccccc1.[P@@]1(=O)(OC(=C2C[C@H]([C@H]2CO1)c1ccccc1)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: 6.2565 ± 0.001 Å
• b: 9.4325 ± 0.001 Å
• c: 16.395 ± 0.002 Å
• α: 90°
• β: 96.178 ± 0.004°
• γ: 90°
• Cell volume: 961.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No