Information card for entry 2015260

Structure parameters

• Chemical name: 4-Amino-7-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-5-fluoro- 7H-pyrrolo[2,3-d]pyrimidine
• Formula: C11 H12 F2 N4 O3
• Calculated formula: C11 H12 F2 N4 O3
• SMILES: n1cnc2c(c1N)c(F)cn2[C@H]1[C@@H](F)[C@H](O)[C@H](O1)CO
• Title of publication: 4-Amino-7-(2-deoxy-2-fluoro-β-<small>D</small>-arabinofuranosyl)-5-fluoro-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine: a bis-fluorinated analogue of 2'-deoxytubercidin
• Authors of publication: Seela, Frank; Chittepu, Padmaja; Eickmeier, Henning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o231 - o233
• a: 5.7355 ± 0.0006 Å
• b: 9.8374 ± 0.0013 Å
• c: 10.9428 ± 0.0013 Å
• α: 90°
• β: 97.856 ± 0.009°
• γ: 90°
• Cell volume: 611.62 ± 0.13 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: 0.0458
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No