Information card for entry 4036996

Structure parameters

• Formula: C17 H27 O2 P S
• Calculated formula: C17 H27 O2 P S
• SMILES: [P@](=O)(SC)(O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)c1ccccc1
• Title of publication: Stereospecific Preparations of P-Stereogenic Phosphonothioates and Phosphonoselenoates.
• Authors of publication: Wang, Wei-Min; Liu, Li-Juan; Yao, Lan; Meng, Fan-Jie; Sun, Yong-Ming; Zhao, Chang-Qiu; Xu, Qing; Han, Li-Biao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6843 - 6847
• a: 8.517 ± 0.005 Å
• b: 6.258 ± 0.003 Å
• c: 18.063 ± 0.009 Å
• α: 90°
• β: 102.457 ± 0.006°
• γ: 90°
• Cell volume: 940.1 ± 0.9 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: 0.0774
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No