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Information card for entry 2241633
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| Coordinates | 2241633.cif |
|---|---|
| Structure factors | 2241633.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9-[(2<i>R</i>,4<i>S</i>,5<i>R</i>)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-{[(2<i>R</i>,4<i>S</i>,5<i>R</i>)-4-methoxy-5-(methoxymethyl)tetrahydrofuran-2-yl]amino}-1<i>H</i>-purin-6(9<i>H</i>)-one |
|---|---|
| Formula | C17 H25 N5 O7 |
| Calculated formula | C17 H25 N5 O7 |
| SMILES | O=c1[nH]c(nc2c1ncn2[C@@H]1O[C@@H]([C@@H](O)C1)CO)N[C@@H]1O[C@@H]([C@@H](OC)C1)COC |
| Title of publication | Crystal structure of a nucleoside model for the interstrand cross-link formed by the reaction of 2'-deoxyguanosine and an abasic site in duplex DNA |
| Authors of publication | Catalano, Michael J.; Ruddraraju, Kasi Viswanatharaju; Barnes, Charles L.; Gates, Kent S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 624 - 627 |
| a | 8.1817 ± 0.0001 Å |
| b | 26.4033 ± 0.0005 Å |
| c | 8.88 ± 0.0002 Å |
| α | 90° |
| β | 98.023 ± 0.001° |
| γ | 90° |
| Cell volume | 1899.52 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0284 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181917 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/16. |
2241633.cif 2241633.hkl |
| 181820 | 2016-04-06 | cif/ hkl/ Adding structures of 2241633 via cif-deposit CGI script. |
2241633.cif 2241633.hkl |
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Users of the data should acknowledge the original authors of the
structural data.