Information card for entry 4033039

Structure parameters

• Formula: C23 H31 N0 O2 P
• Calculated formula: C23 H31 O2 P
• SMILES: [P@](=O)(O[C@H]1[C@@H](CC[C@H](C1)C)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: 12.4777 ± 0.0011 Å
• b: 5.797 ± 0.0007 Å
• c: 15.419 ± 0.0019 Å
• α: 90°
• β: 100.727 ± 0.001°
• γ: 90°
• Cell volume: 1095.8 ± 0.2 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: 0.0877
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No