Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242926
Preview
| Coordinates | 2242926.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-[(6-Chloro-9<i>H</i>-purin-9-yl)methyl]cyclobutan-1-ol |
|---|---|
| Formula | C10 H11 Cl N4 O |
| Calculated formula | C10 H11 Cl N4 O |
| SMILES | Clc1ncnc2n(cnc12)CC1CC(O)C1 |
| 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 | 12.7276 ± 0.0008 Å |
| b | 5.9725 ± 0.0004 Å |
| c | 14.819 ± 0.001 Å |
| α | 90° |
| β | 108.25 ± 0.003° |
| γ | 90° |
| Cell volume | 1069.81 ± 0.12 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2242926.cif |
| 214938 | 2019-05-04 | cif/ hkl/ Adding structures of 2242924, 2242925, 2242926 via cif-deposit CGI script. |
2242926.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.