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Information card for entry 2312787
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| Coordinates | 2312787.cif |
|---|---|
| Structure factors | 2312787.hkl |
| Original IUCr paper | HTML |
| Chemical name | 8-Ethynyl-2'-deoxyisoguanosine monohydrate |
|---|---|
| Formula | C24 H30 N10 O10 |
| Calculated formula | C24 H30 N10 O10 |
| Title of publication | 8-Ethynyl-2'-deoxyisoguanosine with two tautomeric forms in the unit cell: crystal structure, packing and Hirshfeld surface analysis. |
| Authors of publication | Kondhare, Dasharath; Budow-Busse, Simone; Daniliuc, Constantin G.; Leonard, Peter |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | Pt 4 |
| Pages of publication | 230 - 237 |
| a | 8.62 ± 0.0003 Å |
| b | 9.1565 ± 0.0003 Å |
| c | 9.6855 ± 0.0003 Å |
| α | 70.788 ± 0.001° |
| β | 72.942 ± 0.001° |
| γ | 86.976 ± 0.001° |
| Cell volume | 689.32 ± 0.04 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 | 0.0286 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0687 |
| Weighted residual factors for all reflections included in the refinement | 0.0699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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 |
|---|---|---|---|
| 299512 (current) | 2025-05-03 | cif/ Updating files of 2312787 Original log message: Adding full bibliography for 2312787.cif. |
2312787.cif 2312787.hkl |
| 298436 | 2025-03-14 | cif/ hkl/ Adding structures of 2312787 via cif-deposit CGI script. |
2312787.cif 2312787.hkl |
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Users of the data should acknowledge the original authors of the
structural data.