Information card for entry 2227937

Structure parameters

• Chemical name: <i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium 4-methylbenzoate
• Formula: C19 H24 Cl N O3
• Calculated formula: C19 H24 Cl N O3
• SMILES: Clc1c(C(O)C[NH2+]C(C)C)cccc1.O=C([O-])c1ccc(cc1)C
• Title of publication: <i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium 4-methylbenzoate
• Authors of publication: Feng, Hai; Xing, Bin Tao; Huang, Xin; Zhou, Ya Jian; Song, Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2605
• a: 8.5966 ± 0.0004 Å
• b: 8.1288 ± 0.0003 Å
• c: 26.8949 ± 0.0012 Å
• α: 90°
• β: 91.6 ± 0.001°
• γ: 90°
• Cell volume: 1878.68 ± 0.14 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes