Information card for entry 2014722

Structure parameters

• Chemical name: 3-Bromo-1-(2-deoxy-β-D-erythro-pentofuranosyl)-1H- pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Formula: C10 H13 Br N6 O3
• Calculated formula: C10 H13 Br N6 O3
• SMILES: n1(nc(Br)c2c(N)nc(N)nc12)[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: 3-Bromo-1-(2-deoxy-β-<small>D</small>-<i>erythro</i>-pentofuranosyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamine: a nucleoside which strongly enhances DNA duplex stability
• Authors of publication: Seela, Frank; Sirivolu, Venkata Ramana; He, Junlin; Eickmeier, Henning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o67 - o69
• a: 7.5939 ± 0.001 Å
• b: 9.2822 ± 0.0018 Å
• c: 18.164 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1280.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0909
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes