Information card for entry 4078787

Structure parameters

• Common name: thionalidixic acid
• Chemical name: 1-Ehyl-7-methyl-4-thioxo-1,4-dihydro-1,8-naphtyridine-3-carboxylic acid
• Formula: C12 H12 N2 O2 S
• Calculated formula: C12 H12 N2 O2 S
• SMILES: S=c1c2c(nc(C)cc2)n(cc1C(=O)O)CC
• 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: 7.6028 ± 0.0003 Å
• b: 8.6374 ± 0.0003 Å
• c: 10.072 ± 0.0002 Å
• α: 105.309 ± 0.002°
• β: 90.376 ± 0.002°
• γ: 111.183 ± 0.002°
• Cell volume: 591 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0508
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No