Information card for entry 4021397

Structure parameters

• Common name: (R)-1-(p-ethylphenyl)ethylammonium_(Sp)-O-ethyl phenylphosphonothioate
• Formula: C18 H26 N O2 P S
• Calculated formula: C18 H26 N O2 P S
• SMILES: S=[P@]([O-])(OCC)c1ccccc1.[NH3+][C@H](C)c1ccc(cc1)CC
• 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: 6.441 ± 0.0004 Å
• b: 17.186 ± 0.0013 Å
• c: 18.27 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2022.4 ± 0.3 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: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No