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Information card for entry 2242925
Preview
| Coordinates | 2242925.cif |
|---|---|
| Structure factors | 2242925.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-[(6-Chloro-8,9-dihydro-7<i>H</i>-purin-7-yl)methyl]cyclobutan-1-ol |
|---|---|
| Formula | C10 H13 Cl N4 O |
| Calculated formula | C10 H13 Cl N4 O |
| Title of publication | Crystal structures of the synthetic intermediate 3-[(6-chloro-7<i>H</i>-purin-7-yl)methyl]cyclobutan-1-one, and of two oxetanocin derivatives: 3-[(6-chloro-8,9-dihydro-7<i>H</i>-purin-7-yl)methyl]cyclobutan-1-ol and 3-[(6-chloro-9<i>H</i>-purin-9-yl)methyl]cyclobutan-1-ol |
| Authors of publication | Yaseen, Ayat; Hassan, Muhammad Murtaza; Lee-Ruff, Edward; Audette, Gerald F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 732 - 737 |
| a | 6.1101 ± 0.0004 Å |
| b | 8.6075 ± 0.0005 Å |
| c | 11.0083 ± 0.0007 Å |
| α | 68.957 ± 0.006° |
| β | 83.799 ± 0.005° |
| γ | 87.189 ± 0.005° |
| Cell volume | 537.15 ± 0.06 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242925.cif 2242925.hkl |
| 214938 | 2019-05-04 | cif/ hkl/ Adding structures of 2242924, 2242925, 2242926 via cif-deposit CGI script. |
2242925.cif 2242925.hkl |
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Users of the data should acknowledge the original authors of the
structural data.