Information card for entry 2012994

Structure parameters

• Chemical name: 1-(2-deoxy-β-D-erythro-furanosyl)-1H-pyrazolo[3,4-d]pyrimidine
• Formula: C10 H12 N4 O3
• Calculated formula: C10 H12 N4 O3
• SMILES: n1(ncc2cncnc12)[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: The regioisomeric 1<i>H</i>(2<i>H</i>)-pyrazolo[3,4-<i>d</i>]pyrimidine <i>N</i>^1^- and <i>N</i>^2^-(2'-deoxy-β-<small>D</small>-ribofuranosides)
• Authors of publication: He, Junlin; Seela, Frank; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o593 - o595
• a: 6.9306 ± 0.0008 Å
• b: 11.1084 ± 0.0015 Å
• c: 13.7591 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1059.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes