Information card for entry 2207585

Structure parameters

• Chemical name: Methyl 1-acetonyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate
• Formula: C14 H13 N O5
• Calculated formula: C14 H13 N O5
• SMILES: n1(c2ccccc2c(O)c(c1=O)C(=O)OC)CC(=O)C
• Title of publication: Methyl 1-acetonyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate
• Authors of publication: Shishkina, Svetlana V.; Shishkin, Oleg V.; Ukrainets, Igor V.; Sidorenko, Lyudmila V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4180 - o4182
• a: 11.084 ± 0.004 Å
• b: 15.12 ± 0.005 Å
• c: 8.133 ± 0.003 Å
• α: 90°
• β: 109.77 ± 0.03°
• γ: 90°
• Cell volume: 1282.7 ± 0.8 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: 0.2255
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes