Information card for entry 7115762

Structure parameters

• Formula: C16 H27 F N O2 P S
• Calculated formula: C16 H27 F N O2 P S
• SMILES: [C@@H]1([C@@H](CC[C@H](C1)C)C(C)C)O[P@]([O-])(=S)F.[nH+]1ccc(cc1)C
• Title of publication: Fluorinative hydrolysis of phosphorothioic acid esters with a binaphthyl group through axis-to-center chirality transfer leading to the formation of P-chiral phosphorothioic monofluoridic acid salts
• Authors of publication: Toshiaki Murai; Takae Hayashi; Kyohei Yamada; Yuuki Maekawa; Mao Minoura
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12473
• a: 34.891 ± 0.004 Å
• b: 6.7332 ± 0.0007 Å
• c: 7.8957 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1854.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No