Information card for entry 2013475

Structure parameters

• Chemical name: 3-Bromo-1-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-4H- pyrazolo[3,4-d]pyrimidin-4-one
• Formula: C13 H19 Br F N5 O6
• Calculated formula: C13 H19 Br F N5 O6
• SMILES: Brc1nn(c2c1c(=O)[nH]c(N)n2)[C@H]1[C@@H](F)[C@H](O)[C@H](O1)CO.O=C(C)C.O
• Title of publication: 6-Amino-3-bromo-1-(2-deoxy-2-fluoro-β-<small>D</small>-arabinofuranosyl)-1,5-dihydro-4<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4-one‒acetone‒water (1/1/1): a fluorinated 2'-deoxyguanosine analogue with the sugar conformation of a ribonucleoside
• Authors of publication: He, Junlin; Eickmeier, Henning; Seela, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o406 - o408
• a: 10.8449 ± 0.001 Å
• b: 7.3649 ± 0.0009 Å
• c: 11.1537 ± 0.0017 Å
• α: 90°
• β: 90.182 ± 0.008°
• γ: 90°
• Cell volume: 890.86 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes