Information card for entry 2225025

Structure parameters

• Chemical name: <i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium nitrate
• Formula: C11 H17 Cl N2 O4
• Calculated formula: C11 H17 Cl N2 O4
• SMILES: Clc1c(C(C[NH2+]C(C)C)O)cccc1.N(=O)(=O)[O-]
• Title of publication: <i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium nitrate
• Authors of publication: Feng, Hai; Tang, Zhan; Xie, Lin-Jun; Xing, Bin-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o391
• a: 11.9551 ± 0.0006 Å
• b: 10.4563 ± 0.0005 Å
• c: 12.2968 ± 0.0007 Å
• α: 90°
• β: 115.109 ± 0.001°
• γ: 90°
• Cell volume: 1391.92 ± 0.13 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: 0.0857
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1448
• 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