Information card for entry 2202335

Structure parameters

• Chemical name: 3-ethoxycarbonyl-4-hydroxy-6-methoxymethyleneoxy-1-methyl-2-quinolone
• Formula: C15 H17 N O6
• Calculated formula: C15 H17 N O6
• SMILES: n1(c(=O)c(c(c2cc(ccc12)OCOC)O)C(=O)OCC)C
• Title of publication: 3-Ethoxycarbonyl-4-hydroxy-6-(methoxymethoxy)-1-methyl-2-quinolone
• Authors of publication: Pozzi, C. Gustavo; Goeta, Andrés E.; Autino, Juan C.; Punte, Graciela
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1196 - o1198
• a: 11.558 ± 0.003 Å
• b: 10.476 ± 0.002 Å
• c: 11.75 ± 0.002 Å
• α: 90°
• β: 98.823 ± 0.003°
• γ: 90°
• Cell volume: 1405.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes