Information card for entry 1554440

Structure parameters

• Chemical name: Methyl 5-methoxy-2-(methylsulfinyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate
• Formula: C16 H13 N O5 S
• Calculated formula: C16 H13 N O5 S
• 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: 6.6266 ± 0.0006 Å
• b: 18.2993 ± 0.0015 Å
• c: 11.8645 ± 0.001 Å
• α: 90°
• β: 99.67 ± 0.006°
• γ: 90°
• Cell volume: 1418.3 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2396
• Weighted residual factors for all reflections included in the refinement: 0.2512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No