Information card for entry 7159894

Structure parameters

• Formula: C7 H8 N4 O4
• Calculated formula: C7 H8 N4 O4
• SMILES: O=C(N)c1nc(N(=O)=O)cn(c1=O)CC
• 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: 11.6092 ± 0.0005 Å
• b: 15.2706 ± 0.0007 Å
• c: 15.2983 ± 0.0007 Å
• α: 90°
• β: 102.064 ± 0.001°
• γ: 90°
• Cell volume: 2652.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No