Information card for entry 7246780

Structure parameters

• Formula: C18 H19 O4 P
• Calculated formula: C18 H19 O4 P
• SMILES: P(=O)(OC(=C\C(=O)OCC)\C)(c1ccccc1)c1ccccc1
• Title of publication: Stereoselective synthesis of (E)-α,β-unsaturated esters: triethylamine-catalyzed allylic rearrangement of enol phosphates
• Authors of publication: Zhang, Yulong; Guo, Huichuang; Wu, Qian; Bi, Xiaojing; Shi, Enxue; Xiao, Junhua
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 13511 - 13515
• a: 6.1976 ± 0.0008 Å
• b: 12.1637 ± 0.0013 Å
• c: 12.652 ± 0.0013 Å
• α: 107.828 ± 0.009°
• β: 102.923 ± 0.01°
• γ: 104.503 ± 0.011°
• Cell volume: 831.07 ± 0.19 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.2526
• Weighted residual factors for all reflections included in the refinement: 0.2603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No