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Information card for entry 2312385
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| Coordinates | 2312385.cif |
|---|---|
| Structure factors | 2312385.hkl |
| Original IUCr paper | HTML |
| Chemical name | α-<i>D</i>-2'-Deoxyadenosine |
|---|---|
| Formula | C10 H13 N5 O3 |
| Calculated formula | C10 H13 N5 O3 |
| Title of publication | α-D-2'-Deoxyadenosine, an irradiation product of canonical DNA and a component of anomeric nucleic acids: crystal structure, packing and Hirshfeld surface analysis. |
| Authors of publication | Leonard, Peter; Zhang, Aigui; Budow-Busse, Simone; Daniliuc, Constantin; Seela, Frank |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 2 |
| Pages of publication | 21 - 29 |
| a | 5.2027 ± 0.0002 Å |
| b | 8.9738 ± 0.0003 Å |
| c | 12.3715 ± 0.0004 Å |
| α | 78.249 ± 0.001° |
| β | 83.171 ± 0.001° |
| γ | 76.338 ± 0.001° |
| Cell volume | 547.97 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0282 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections included in the refinement | 0.0649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290322 (current) | 2024-03-05 | cif/ Updating files of 2312385 Original log message: Adding full bibliography for 2312385.cif. |
2312385.cif 2312385.hkl |
| 289187 | 2024-01-23 | cif/ hkl/ Adding structures of 2312385 via cif-deposit CGI script. |
2312385.cif 2312385.hkl |
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Users of the data should acknowledge the original authors of the
structural data.