Information card for entry 4033927

Structure parameters

• Formula: C22 H16 N2 O4 S2
• Calculated formula: C22 H16 N2 O4 S2
• SMILES: s1cccc1c1nc(ccc1C(=O)OC)c1nc(c(cc1)C(=O)OC)c1sccc1
• Title of publication: Isoxazole Strategy for the Synthesis of 2,2'-Bipyridine Ligands: Symmetrical and Unsymmetrical 6,6'-Binicotinates, 2,2'-Bipyridine-5-carboxylates, and Their Metal Complexes.
• Authors of publication: Galenko, Ekaterina E.; Novikov, Mikhail S.; Shakirova, Firuza M.; Shakirova, Julia R.; Kornyakov, Ilya V.; Bodunov, Vladimir A.; Khlebnikov, Alexander F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3524 - 3536
• a: 14.6496 ± 0.0003 Å
• b: 8.8096 ± 0.0002 Å
• c: 16.5349 ± 0.0003 Å
• α: 90°
• β: 111.902 ± 0.002°
• γ: 90°
• Cell volume: 1979.93 ± 0.08 ų
• Cell temperature: 100 ± 3 K
• Ambient diffraction temperature: 100 ± 3 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: 0.0446
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No