Information card for entry 2238757

Structure parameters

• Chemical name: (2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>)-2-(4-Amino-5-iodo-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-7-yl)-5-methyltetrahydrofuran-3,4-diol
• Formula: C11 H13 I N4 O3
• Calculated formula: C11 H13 I N4 O3
• SMILES: C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I
• Title of publication: (2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>)-2-(4-Amino-5-iodo-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-7-yl)-5-methyltetrahydrofuran-3,4-diol
• Authors of publication: Flörke, Ulrich; Drewes, Birte
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1646 - o1647
• a: 4.9164 ± 0.0002 Å
• b: 14.649 ± 0.0005 Å
• c: 18.013 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1297.3 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0204
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No