Information card for entry 2017829

Structure parameters

• Chemical name: 7-Amino-1-(2-deoxy-β-<i>erythro</i>-pentofuranosyl)-1<i>H</i>-1,2,3- triazolo[4,5-<i>d</i>]pyrimidine
• Formula: C9 H12 N6 O3
• Calculated formula: C9 H12 N6 O3
• SMILES: n1cnc2c(c1N)n(nn2)[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: 7-Amino-1-(2-deoxy-β-<i>erythro</i>-pentofuranosyl)-1<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidine: an 8-azaadenine nucleoside with the nucleobase in a <i>syn</i> conformation
• Authors of publication: Jiang, Dawei; He, Yang; Budow, Simone; Kazimierczuk, Zygmunt; Eickmeier, Henning; Reuter, Hans; Seela, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o561 - o564
• a: 7.1469 ± 0.0003 Å
• b: 8.7025 ± 0.0004 Å
• c: 9.11 ± 0.0004 Å
• α: 90°
• β: 104.056 ± 0.002°
• γ: 90°
• Cell volume: 549.64 ± 0.04 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0279
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes