Information card for entry 2223132

Structure parameters

• Chemical name: <i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium chloride
• Formula: C11 H17 Cl2 N O
• Calculated formula: C11 H17 Cl2 N O
• SMILES: [Cl-].Clc1c([C@@H](O)C[NH2+]C(C)C)cccc1
• Title of publication: <i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium chloride
• Authors of publication: Song, Bi-Wei; Xie, Lin-Jun; Dong, Ling-Ling; Tang, Zhan; Feng, Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2187
• a: 7.346 ± 0.0003 Å
• b: 11.7721 ± 0.0005 Å
• c: 15.2377 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1317.72 ± 0.1 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0765
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes