Information card for entry 1554437

Structure parameters

• Chemical name: Methyl 4-hydroxy-7-methoxy-2-(methylthio)quinoline-3-carboxylate
• Formula: C13 H13 N O4 S
• Calculated formula: C13 H13 N O4 S
• SMILES: S(c1nc2cc(OC)ccc2c(O)c1C(=O)OC)C
• 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: 9.1009 ± 0.0001 Å
• b: 17.5658 ± 0.0002 Å
• c: 8.1862 ± 0.0001 Å
• α: 90°
• β: 103.294 ± 0.001°
• γ: 90°
• Cell volume: 1273.61 ± 0.03 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No