Information card for entry 7159893

Structure parameters

• Formula: C5 H6.18 N3 O2.59
• Calculated formula: C5 H6.1808 N3 O2.5904
• 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: 3.62939 ± 0.00006 Å
• b: 17.4327 ± 0.0003 Å
• c: 10.06875 ± 0.00017 Å
• α: 90°
• β: 99.9049 ± 0.0016°
• γ: 90°
• Cell volume: 627.555 ± 0.019 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No