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Information card for entry 2239065
Preview
| Coordinates | 2239065.cif |
|---|---|
| Structure factors | 2239065.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239065.cif 2239065.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239065.cif 2239065.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239065.cif 2239065.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239065.cif 2239065.hkl |
| 104934 | 2014-03-11 | cif/ hkl/ Adding structures of 2239065 via cif-deposit CGI script. |
2239065.cif 2239065.hkl |
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Users of the data should acknowledge the original authors of the
structural data.