Information card for entry 2221664

Structure parameters

• Chemical name: 1-Carboxymethyl-2-ethyl-4-methyl-1<i>H</i>-imidazol-3-ium chloride monohydrate
• Formula: C8 H15 Cl N2 O3
• Calculated formula: C8 H15 Cl N2 O3
• SMILES: [Cl-].OC(=O)Cn1cc([nH+]c1CC)C.O
• Title of publication: 1-Carboxymethyl-2-ethyl-4-methyl-1<i>H</i>-imidazol-3-ium chloride monohydrate
• Authors of publication: Chen, Chuan-Qing; Luo, Shi-Neng; Lin, Jian-Guo; Qiu, Ling; Xia, Yong-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1081
• a: 11.077 ± 0.002 Å
• b: 8.4542 ± 0.0018 Å
• c: 11.938 ± 0.003 Å
• α: 90°
• β: 90.265 ± 0.003°
• γ: 90°
• Cell volume: 1117.9 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0429
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0994
• 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