Information card for entry 7243244

Structure parameters

• Common name: (R)-(1-cyclohexylethyl)ammonium (S)-4-chloromandelate'
• Chemical name: (R)-(1-cyclohexylethyl)ammonium (S)-2-(4-chlorophenyl)-2-hydroxyacetate
• Formula: C16 H24 Cl N O3
• Calculated formula: C16 H24 Cl N O3
• SMILES: Clc1ccc([C@@H](O)C(=O)[O-])cc1.[NH3+][C@@H](C)C1CCCCC1
• Title of publication: A bug in enantiomer separation: double salt formation ‒ diastereomeric and double salt structures of 1-cyclohexylethylammonium 2- and 4-chloromandelate
• Authors of publication: Bereczki, Laura; Zodge, Amit; Kőrösi, Márton; Holczbauer, Tamás; De, Sourav; Székely, Edit; Bombicz, Petra
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 31
• Pages of publication: 5367 - 5376
• a: 10.464 ± 0.0006 Å
• b: 10.4673 ± 0.0007 Å
• c: 29.8915 ± 0.0016 Å
• α: 90°
• β: 96.843 ± 0.003°
• γ: 90°
• Cell volume: 3250.7 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No