Information card for entry 4021398

Structure parameters

• Common name: (R)-1-(p-isopropylphenyl)ethylammonium_(Rp)-O-ethyl phenylphosphonothioate
• Formula: C19 H28 N O2 P S
• Calculated formula: C20 H30 N O2 P S
• SMILES: S=[P@]([O-])(OCC)c1ccccc1.[NH3+][C@@H](c1ccc(cc1)C(C)(C)C)C
• Title of publication: Enantiopure O-Substituted Phenylphosphonothioic Acids: Chiral Recognition Ability during Salt Crystallization and Chiral Recognition Mechanism
• Authors of publication: Yuka Kobayashi; Fumi Morisawa; Kazuhiko Saigo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 606 - 615
• a: 6.276 ± 0.0013 Å
• b: 13.692 ± 0.003 Å
• c: 23.935 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2056.8 ± 1 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoK\/Ya
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No