Information card for entry 1554439

Structure parameters

• Chemical name: Methyl 8-methoxy-2-(methylsulfinyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate
• Formula: C13 H19 N O8 S
• Calculated formula: C13 H19 N O8 S
• SMILES: S(=O)(C1Nc2c(OC)cccc2C(=O)C=1C(=O)OC)C.O.O.O
• Title of publication: Structural assignment of the enol‒keto tautomers of one-pot synthesized 4-hydroxyquinolines/4-quinolones
• Authors of publication: Kang, On-Yu; Park, Seong Jun; Ahn, Hyojung; Jeong, Kyung Chae; Lim, Hwan Jung
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 183
• a: 7.2412 ± 0.0009 Å
• b: 9.7236 ± 0.0012 Å
• c: 11.4552 ± 0.0015 Å
• α: 85.64 ± 0.006°
• β: 87.406 ± 0.006°
• γ: 77.183 ± 0.006°
• Cell volume: 783.86 ± 0.17 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No