Information card for entry 2016162

Structure parameters

• Common name: 2'-deoxyimmunosine
• Chemical name: 5-amino-3-(2-deoxy-β-D-erythro-pentofuranosyl)thiazolo[4,5-d]pyrimidine- 2,7-(3H,6H)-dione
• Formula: C10 H12 N4 O5 S
• Calculated formula: C10 H12 N4 O5 S
• SMILES: [nH]1c(N)nc2c(c1=O)SC(=O)N2[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: 2'-Deoxyimmunosine: a thiazolo[4,5-<i>d</i>]pyrimidine nucleoside adopting the <i>syn</i> conformation
• Authors of publication: Seela, Frank; Ming, Xin; Budow, Simone; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o549 - o551
• a: 5.2347 ± 0.001 Å
• b: 7.1855 ± 0.0013 Å
• c: 8.9972 ± 0.0016 Å
• α: 110.756 ± 0.012°
• β: 96.827 ± 0.013°
• γ: 99.511 ± 0.019°
• Cell volume: 306.28 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0728
• 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