Information card for entry 4078788

Structure parameters

• Common name: thionalidixic acid ethyl ester
• Chemical name: Ethyl 1-ethyl-7-methyl-4-thioxo-1,4-dihydro-1,8-naphtyridine-3-carboxylate
• Formula: C14 H16 N2 O2 S
• Calculated formula: C14 H16 N2 O2 S
• SMILES: S=c1c(cn(c2nc(C)ccc12)CC)C(=O)OCC
• Title of publication: Synthesis and Biological Evaluation of the Thionated Antibacterial Agent Nalidixic Acid and Its Organoruthenium(II) Complex
• Authors of publication: Hudej, Rosana; Kljun, Jakob; Kandioller, Wolfgang; Repnik, Urška; Turk, Boris; Hartinger, Christian G.; Keppler, Bernhard K.; Miklavčič, Damijan; Turel, Iztok
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 5867
• a: 10.1963 ± 0.0004 Å
• b: 10.0836 ± 0.0003 Å
• c: 13.8054 ± 0.0004 Å
• α: 90°
• β: 105.716 ± 0.001°
• γ: 90°
• Cell volume: 1366.34 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.062
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No