Information card for entry 2236117

Structure parameters

• Chemical name: 1-(2-Carboxyethyl)-5-ethyl-2-methylpyridinium chloride
• Formula: C11 H16 Cl N O2
• Calculated formula: C11 H16 Cl N O2
• SMILES: OC(=O)CC[n+]1c(C)ccc(c1)CC.[Cl-]
• Title of publication: 1-(2-Carboxyethyl)-5-ethyl-2-methylpyridinium chloride
• Authors of publication: Sabari, V.; Kalaiselvi, G.; Balasubramanian, S.; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2937
• a: 7.5013 ± 0.0004 Å
• b: 9.0509 ± 0.0005 Å
• c: 9.3452 ± 0.0005 Å
• α: 75.253 ± 0.002°
• β: 80.985 ± 0.002°
• γ: 72.047 ± 0.002°
• Cell volume: 581.59 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes