Information card for entry 2010825

Structure parameters

• Chemical name: 4-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)- 3-iodo-1H-pyrazolo[3,4-d]pyrimidine
• Formula: C10 H12 I N5 O3
• Calculated formula: C10 H12 I N5 O3
• SMILES: n1cnc2c(c1N)c(I)nn2[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: 7-Iodo-8-aza-7-deaza-2'-deoxyadenosine and 7-bromo-8-aza-7-deaza-2'-deoxyadenosine
• Authors of publication: Seela, Frank; Zulauf, Matthias; Reuter, Hans; Kastner, Guido
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 489 - 491
• a: 9.259 ± 0.003 Å
• b: 7.2787 ± 0.001 Å
• c: 9.767 ± 0.003 Å
• α: 90°
• β: 110.29 ± 0.02°
• γ: 90°
• Cell volume: 617.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes