Information card for entry 4033038

Structure parameters

• Formula: C23 H31 N0 O2 P
• Calculated formula: C23 H31 O2 P
• SMILES: [P@@](=O)(O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)(c1ccccc1)Cc1ccccc1
• Title of publication: Reinvestigation of the Substitutions Reaction of Stereogenic Phosphoryl Compounds: Stereochemistry, Mechanism, and Applications.
• Authors of publication: Liu, Li-Juan; Wang, Wei-Min; Yao, Lan; Meng, Fan-Jie; Sun, Yong-Ming; Xu, Hao; Xu, Zhong-Yuan; Li, Qiang; Zhao, Chang-Qiu; Han, Li-Biao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 11990 - 12002
• a: 5.7278 ± 0.0006 Å
• b: 17.5633 ± 0.0019 Å
• c: 21.791 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2192.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.669
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No