Information card for entry 7060136

Structure parameters

• Formula: C11 H14 N6 O5
• Calculated formula: C11 H14 N6 O5
• SMILES: c1(ccn(c(=O)n1)[C@@H]1[C@H]([C@@H]([C@]2(COC[C@@H]2O)O1)N=N#N)O)N
• Title of publication: Chemo-enzymatic access to C-4′-hydroxyl-tetrahydrofurano-spironucleosides
• Authors of publication: Rungta, Pallavi; Kumar, Manish; Mangla, Priyanka; Kumar, Sandeep; Prasad, Ashok K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1609 - 1616
• a: 6.82 ± 0.002 Å
• b: 6.612 ± 0.003 Å
• c: 14.279 ± 0.006 Å
• α: 90°
• β: 91.88 ± 0.04°
• γ: 90°
• Cell volume: 643.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1788
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No