Information card for entry 2237651

Structure parameters

• Chemical name: 5-Amino-6-methylquinolin-1-ium 3-carboxypropanoate
• Formula: C14 H16 N2 O4
• Calculated formula: C14 H16 N2 O4
• SMILES: [nH+]1c2ccc(c(N)c2ccc1)C.O=C(O)CCC(=O)[O-]
• Title of publication: 5-Amino-6-methylquinolin-1-ium 3-carboxypropanoate
• Authors of publication: Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o539 - o540
• a: 8.0784 ± 0.0003 Å
• b: 10.8234 ± 0.0004 Å
• c: 16.4366 ± 0.0006 Å
• α: 91.608 ± 0.002°
• β: 101.039 ± 0.002°
• γ: 105.782 ± 0.002°
• Cell volume: 1352.49 ± 0.09 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes