Information card for entry 2234881

Structure parameters

• Common name: 3-(quinolin-8-yloxy)phthalic acid
• Chemical name: 2-Carboxy-6-(quinolin-1-ium-8-yloxy)benzoate
• Formula: C17 H11 N O5
• Calculated formula: C17 H11 N O5
• SMILES: [O-]C(=O)c1c(Oc2c3[nH+]cccc3ccc2)cccc1C(=O)O
• Title of publication: 2-Carboxy-6-(quinolin-1-ium-8-yloxy)benzoate
• Authors of publication: Cai, Li-Mao; Fang, Xin; Lin, Mei-Jin; Xie, Jin; Wang, Jun-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1351
• a: 7.7337 ± 0.0015 Å
• b: 11.58 ± 0.002 Å
• c: 15.26 ± 0.003 Å
• α: 90°
• β: 98.43 ± 0.03°
• γ: 90°
• Cell volume: 1351.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes