Information card for entry 7159895

Structure parameters

• Formula: C8 H10 K N5 O5
• Calculated formula: C8 H10 K N5 O5
• Title of publication: Structural flexibility of favipiravir and its structural analogues in solutions: experimental and computational insight.
• Authors of publication: Gerasimova, Tatiana P.; Zagidullin, Almaz A.; Nikolaeva, Anastasiia N.; Fayzullin, Robert R.; Saitova, Aliya M.; Miluykov, Vasili A.; Grimme, Stefan; Katsyuba, Sergey A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 18
• Pages of publication: 3668 - 3683
• a: 8.1404 ± 0.0003 Å
• b: 8.4811 ± 0.0004 Å
• c: 9.2843 ± 0.0004 Å
• α: 86.9918 ± 0.0011°
• β: 85.9992 ± 0.0011°
• γ: 68.7003 ± 0.001°
• Cell volume: 595.49 ± 0.04 ų
• Cell temperature: 162 ± 2 K
• Ambient diffraction temperature: 162 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No