Information card for entry 7061908

Structure parameters

• Chemical name: Methyl-3-oxo-4-hydropyrazine-2-carboxylate
• Formula: C6 H11 N2 O5.5
• Calculated formula: C6 H11 N2 O5.5
• SMILES: O=c1[nH]ccnc1C(=O)OC.O.O.O
• Title of publication: A new short synthesis route for favipiravir and its analogue: Their tautomerization behaviour
• Authors of publication: Ghosh, Priyanka; Panda, Subhra Jyoti; Purohit, Chandra Shekhar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 39
• Pages of publication: 18824 - 18831
• a: 11.35633 ± 0.00017 Å
• b: 12.74 ± 0.0003 Å
• c: 24.1766 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3497.86 ± 0.12 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No