Information card for entry 7243243

Structure parameters

• Common name: (S)-(1-cyclohexylethyl)ammonium (R,S)-2-chloromandelate
• Chemical name: (S)-(1-cyclohexylethyl)ammonium (R,S)-2-(2-chlorophenyl)-2-hydroxyacetate
• Formula: C16 H24 Cl N O3
• Calculated formula: C16 H24 Cl N O3
• 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: 9.637 ± 0.0002 Å
• b: 25.3851 ± 0.0006 Å
• c: 13.5859 ± 0.0003 Å
• α: 90°
• β: 90.277 ± 0.006°
• γ: 90°
• Cell volume: 3323.56 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1228
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.2808
• Weighted residual factors for all reflections included in the refinement: 0.301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No