Information card for entry 2016595

Structure parameters

• Chemical name: 4-amino-5-fluoro-7-(β-D-ribofuranosyl)-7<i>H</i>- pyrrolo[2,3-<i>d</i>]pyrimidine
• Formula: C11 H13 F N4 O4
• Calculated formula: C11 H13 F N4 O4
• SMILES: n1cnc2c(c1N)c(F)cn2[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO
• Title of publication: 7-Fluorotubercidin: a halogenated derivative of a naturally occurring nucleoside antimetabolite
• Authors of publication: Seela, Frank; Ming, Xin; Budow, Simone; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o293 - o295
• a: 4.9394 ± 0.0013 Å
• b: 14.6718 ± 0.0019 Å
• c: 16.8181 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1218.8 ± 0.4 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: 0.0435
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes