Information card for entry 4038261

Structure parameters

• Formula: C27 H19 N3 O4 S
• Calculated formula: C27 H19 N3 O4 S
• Title of publication: Synthesis of Bi-, Ter-, and Quaterpyridinecarboxylates via Propargylisoxazole-Pyridine Rearrangement.
• Authors of publication: Galenko, Ekaterina E.; Kryukova, Mariya A.; Novikov, Mikhail S.; Khlebnikov, Alexander F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 9
• Pages of publication: 6109 - 6122
• a: 8.8744 ± 0.0001 Å
• b: 11.6564 ± 0.0001 Å
• c: 11.8317 ± 0.0001 Å
• α: 107.65 ± 0.001°
• β: 107.159 ± 0.001°
• γ: 93.599 ± 0.001°
• Cell volume: 1098.7 ± 0.02 ų
• Cell temperature: 100.01 ± 0.12 K
• Ambient diffraction temperature: 100.01 ± 0.12 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: 0.0465
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No