Information card for entry 7228109

Structure parameters

• Common name: (Z)-tert-butyl 3-(4-bromophenyl)-2-((diphenylphosphoryl)methyl)acrylate
• Chemical name: xie-3j
• Formula: C26 H26 Br O3 P
• Calculated formula: C26 H26 Br O3 P
• SMILES: Brc1ccc(cc1)/C=C(\CP(=O)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
• Title of publication: The C-OH/P-H Dehydrative Cross-Coupling for the Construction of P-C Bond under Metal-free Conditions
• Authors of publication: Xie, Peizhong; Wang, Jinyu; Fan, Jiang; Liu, Yanan; Wo, Xiangyang; Loh, Teck Peng
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 6.0572 ± 0.0006 Å
• b: 12.7385 ± 0.0011 Å
• c: 16.2312 ± 0.0015 Å
• α: 71.599 ± 0.005°
• β: 85.516 ± 0.005°
• γ: 80.119 ± 0.005°
• Cell volume: 1170.35 ± 0.19 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No