Information card for entry 7154845

Structure parameters

• Formula: C31 H37 O2 P S
• Calculated formula: C31 H37 O2 P S
• SMILES: S(/C(=C\[P@](=O)(O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Variable mechanism of nucleophilic substitution of P-stereogenic phosphoryl chloride with alkynyl metallic reagents.
• Authors of publication: Yao, Lan; Liu, Li-Juan; Xu, Zhong-Yuan; Nie, Shao-Zhen; Xiao, Xiao-Qing; Zhao, Chang-Qiu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1702 - 1706
• a: 5.8682 ± 0.0004 Å
• b: 15.5218 ± 0.0014 Å
• c: 14.1795 ± 0.0013 Å
• α: 90°
• β: 92.445 ± 0.001°
• γ: 90°
• Cell volume: 1290.36 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2086
• Residual factor for significantly intense reflections: 0.1142
• Weighted residual factors for significantly intense reflections: 0.2511
• Weighted residual factors for all reflections included in the refinement: 0.3049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No