Information card for entry 4034621

Structure parameters

• Formula: C19 H23 Cl N O4 P S
• Calculated formula: C19 H23 Cl N O4 P S
• SMILES: c12c(cc(cc1)Cl)[C@@H](C)N([P@@](=O)(C(C)(C)C)O2)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Asymmetric Library Synthesis of P-Chiral t-Butyl-Substituted Secondary and Tertiary Phosphine Oxides.
• Authors of publication: Li, Shi-Guang; Yuan, Minglei; Topic, Filip; Han, Zhengxu S.; Senanayake, Chris H.; Tsantrizos, Youla S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 7291 - 7302
• a: 12.8491 ± 0.0003 Å
• b: 12.8491 ± 0.0003 Å
• c: 22.5713 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3227.25 ± 0.13 ų
• Cell temperature: 253 ± 0.1 K
• Ambient diffraction temperature: 253 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No