Information card for entry 4078790

Structure parameters

• Common name: nalidixic acid ethyl ester
• Chemical name: ethyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
• Formula: C14 H16 N2 O3
• Calculated formula: C14 H16 N2 O3
• SMILES: O(C(=O)c1c(=O)c2c(nc(C)cc2)n(CC)c1)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: 4.6074 ± 0.0003 Å
• b: 13.4742 ± 0.0006 Å
• c: 20.3128 ± 0.001 Å
• α: 90°
• β: 96.485 ± 0.005°
• γ: 90°
• Cell volume: 1252.97 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No