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Information card for entry 2022620
Preview
| Coordinates | 2022620.cif |
|---|---|
| Structure factors | 2022620.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Phenyltetrahydropyrimido[4,5-<i>c</i>]pyridazine 2'-deoxyribonucleoside |
|---|---|
| Formula | C17 H20 N4 O5 |
| Calculated formula | C17 H20 N4 O5 |
| SMILES | c1(ccccc1)c1nnc2c(c1)CN(C(=O)N2)[C@H]1C[C@H](O)[C@H](O1)CO.O |
| Title of publication | The 2'-deoxyribofuranoside of 3-phenyltetrahydropyrimido[4,5-<i>c</i>]pyridazin-7-one: a bicyclic nucleoside with sugar residues in <i>N</i> and <i>S</i> conformations, and its molecular recognition |
| Authors of publication | Mei, Hui; Budow-Busse, Simone; Kondhare, Dasharath; Eickmeier, Henning; Reuter, Hans; Seela, Frank |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 7 |
| a | 7.2057 ± 0.0003 Å |
| b | 11.0792 ± 0.0004 Å |
| c | 41.2346 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3291.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.063 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276016 (current) | 2022-06-14 | cif/ hkl/ Adding structures of 2022620 via cif-deposit CGI script. |
2022620.cif 2022620.hkl |
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Users of the data should acknowledge the original authors of the
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