Information card for entry 2012995

Structure parameters

• Chemical name: 2-(2-deoxy-β-D-erythro-furanosyl)-2H-pyrazolo[3,4-d]pyrimidine
• Formula: C10 H12 N4 O3
• Calculated formula: C10 H12 N4 O3
• SMILES: n1n(cc2cncnc12)[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: 4.9396 ± 0.0007 Å
• b: 13.1528 ± 0.0014 Å
• c: 8.178 ± 0.0012 Å
• α: 90°
• β: 102.772 ± 0.009°
• γ: 90°
• Cell volume: 518.17 ± 0.12 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: 0.0332
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes