Information card for entry 2239065

Structure parameters

• Chemical name: (2<i>R</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>)-5-(4-Amino-5-iodo-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol
• Formula: C11 H12 F I N4 O3
• Calculated formula: C11 H12 F I N4 O3
• SMILES: OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1cc(c2c1ncnc2N)I
• Title of publication: (2<i>R</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>)-5-(4-Amino-5-iodo-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol
• Authors of publication: Li, Wei; Yang, Ruchun; Xiao, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o120
• a: 5.2602 ± 0.0004 Å
• b: 7.157 ± 0.0006 Å
• c: 9.0126 ± 0.001 Å
• α: 84.533 ± 0.008°
• β: 83.4 ± 0.008°
• γ: 78.679 ± 0.007°
• Cell volume: 329.57 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes