Information card for entry 4038575

Structure parameters

• Formula: C27 H27 O3 P S
• Calculated formula: C27 H27 O3 P S
• Title of publication: Chemo- and Stereoselective Alcoholysis of Binaphthyl Phosphonothioates: Straightforward Access to both Stereoisomers of Biologically Relevant P-Stereogenic Phosphonothioates.
• Authors of publication: Kuwabara, Kazuma; Maekawa, Yuuki; Minoura, Mao; Maruyama, Toshifumi; Murai, Toshiaki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 8.9005 ± 0.0003 Å
• b: 15.1026 ± 0.0004 Å
• c: 17.357 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2333.14 ± 0.12 ų
• Cell temperature: 78 ± 2 K
• Ambient diffraction temperature: 78 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No