Information card for entry 4021399

Structure parameters

• Common name: (R)-1-(p-npronylphenyl)ethylammonium_(Sp)-O-ethyl phenylphosphonothioate
• Formula: C22 H28 N O2 P S
• Calculated formula: C19 H28 N O2 P S
• SMILES: P(=S)([O-])(OCC)c1ccccc1.[NH3+][C@H](c1ccc(CCC)cc1)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: 6.34 Å
• b: 17.728 Å
• c: 18.437 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2072.24 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: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No