Information card for entry 2200997

Structure parameters

• Chemical name: 1-ethyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid
• Formula: C12 H11 N O4
• Calculated formula: C12 H11 N O4
• SMILES: n1(c(=O)c(c(c2ccccc12)O)C(=O)O)CC
• Title of publication: 1-Ethyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid
• Authors of publication: Shishkina, Svetlana V.; Shishkin, Oleg V.; Ukrainets, Igor V.; Abdel Naser Dakkah; Sidorenko, Lyudmila V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o254 - o256
• a: 9.278 ± 0.002 Å
• b: 14.05 ± 0.004 Å
• c: 8.938 ± 0.002 Å
• α: 90°
• β: 111.21 ± 0.03°
• γ: 90°
• Cell volume: 1086.2 ± 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: 0.08
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes