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Information card for entry 2242924
Preview
| Coordinates | 2242924.cif |
|---|---|
| Structure factors | 2242924.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-[(6-Chloro-7<i>H</i>-purin-7-yl)methyl]cyclobutan-1-one |
|---|---|
| Formula | C10 H9 Cl N4 O |
| Calculated formula | C10 H9 Cl N4 O |
| SMILES | Clc1ncnc2ncn(CC3CC(=O)C3)c12 |
| 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 | 11.9736 ± 0.0005 Å |
| b | 6.8854 ± 0.0004 Å |
| c | 12.2746 ± 0.0005 Å |
| α | 90° |
| β | 92.938 ± 0.004° |
| γ | 90° |
| Cell volume | 1010.63 ± 0.08 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2242924.cif 2242924.hkl |
| 214938 | 2019-05-04 | cif/ hkl/ Adding structures of 2242924, 2242925, 2242926 via cif-deposit CGI script. |
2242924.cif 2242924.hkl |
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Users of the data should acknowledge the original authors of the
structural data.