Information card for entry 4506609

Structure parameters

• Common name: ethanolammonium 3-chloromandelate
• Formula: C10 H14 Cl N O4
• Calculated formula: C10 H14 Cl N O4
• SMILES: Clc1cc([C@@H](O)C(=O)[O-])ccc1.OCC[NH3+]
• Title of publication: Mixed Crystals in Chiral Organic Systems: A Case Study on (R)- and (S)-Ethanolammonium 3-Chloromandelate
• Authors of publication: Taratin, N. V.; Lorenz, H.; Kotelnikova, E. N.; Glikin, A. E.; Galland, A.; Dupray, V.; Coquerel, G.; Seidel-Morgenstern, A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 5882
• a: 5.9537 ± 0.0003 Å
• b: 8.3967 ± 0.0005 Å
• c: 22.3706 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1118.34 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No