Information card for entry 7158565

Structure parameters

• Formula: C8 H13 I N4 O6
• Calculated formula: C8 H13 I N4 O6
• SMILES: c1(c([C@]2([C@@H]([C@@H]([C@@H](CO)O2)O)O)C(=O)N)n[nH]n1)I.O
• Title of publication: Synthesis of novel C-nucleoside analogues bearing an anomeric cyano and a 1,2,3-triazole nucleobase as potential antiviral agents
• Authors of publication: Mathe-Allainmat, Monique; LeBreton, Jacques; Sierocki, Pierre; Guillemont, Jerome; Tessier, Arnaud; Arzel, Laurence; Grosse, Sandrine; Gaillard, Krystal; Arellano-Reyes, Ruben Arturo; Lambert, Emilie; Donnard, Chloe
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 7.1449 ± 0.0009 Å
• b: 15.429 ± 0.003 Å
• c: 11.89 ± 0.002 Å
• α: 90°
• β: 99.952 ± 0.015°
• γ: 90°
• Cell volume: 1291 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No