Information card for entry 2240938

Structure parameters

• Chemical name: 1-[(1<i>S</i>,2<i>R</i>)-2-Hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate
• Formula: C20 H25 Cl N2 O3
• Calculated formula: C20 H25 Cl N2 O3
• SMILES: O[C@H](c1ccccc1)[C@@H]([NH+]1CCCC1)C.Clc1cc(c(N)cc1)C(=O)[O-]
• Title of publication: Crystal structure of 1-[(1<i>S</i>,2<i>R</i>)-2-hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate
• Authors of publication: Li, Yunli; Li, Zhanjun; Hu, Yanjie; Li, Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o584 - o585
• a: 10.6756 ± 0.0003 Å
• b: 11.5541 ± 0.0003 Å
• c: 15.9228 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1964.03 ± 0.09 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 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: 0.0504
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes