Information card for entry 1506971

Structure parameters

• Chemical name: (R)-1-(p-chlorophenyl)ethylammonium_(Sp)-O-ethyl phenylphosphonothioate
• Formula: C16 H21 Cl N O2 P S
• Calculated formula: C16 H21 Cl N O2 P S
• SMILES: Clc1ccc([C@H]([NH3+])C)cc1.S=[P@@]([O-])(OCC)c1ccccc1
• Title of publication: A new hydrogen-bonding motif for chiral recognition in the diastereomeric salts of racemic 1-phenylethylamine derivatives with enantiopure O-ethyl phenylphosphonothioic acid.
• Authors of publication: Kobayashi, Yuka; Morisawa, Fumi; Saigo, Kazuhiko
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 4227 - 4230
• a: 13.7121 ± 0.0011 Å
• b: 13.7121 ± 0.0011 Å
• c: 40.339 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7584.6 ± 1 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 7
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.556
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No