Information card for entry 7243242

Structure parameters

• Common name: (S)-(1-cyclohexylethyl)ammonium (S)-2-chloromandelate'
• Chemical name: (S)-(1-cyclohexylethyl)ammonium (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: 6.82 ± 0.0003 Å
• b: 8.8363 ± 0.0003 Å
• c: 26.14 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1575.29 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No