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Information card for entry 2242904
Preview
| Coordinates | 2242904.cif |
|---|---|
| Structure factors | 2242904.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(Adamantan-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole |
|---|---|
| Formula | C18 H19 F N2 O |
| Calculated formula | C18 H19 F N2 O |
| SMILES | c1(ccc(cc1)c1nnc(C23CC4CC(C2)CC(C4)C3)o1)F |
| Title of publication | Crystal structures and Hirshfeld surface analysis of 2-(adamantan-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole and 2-(adamantan-1-yl)-5-(4-chlorophenyl)-1,3,4-oxadiazole |
| Authors of publication | Al-Wahaibi, Lamya H.; Alsfouk, Aisha; El-Emam, Ali A.; Blacque, Olivier |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 611 - 615 |
| a | 18.2525 ± 0.0004 Å |
| b | 7.07855 ± 0.00016 Å |
| c | 11.2207 ± 0.0002 Å |
| α | 90° |
| β | 98.556 ± 0.002° |
| γ | 90° |
| Cell volume | 1433.59 ± 0.05 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 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 | 0.0851 |
| Residual factor for significantly intense reflections | 0.0798 |
| Weighted residual factors for significantly intense reflections | 0.2309 |
| Weighted residual factors for all reflections included in the refinement | 0.2331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.229 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2242904.cif 2242904.hkl |
| 214629 | 2019-04-13 | cif/ hkl/ Adding structures of 2242904, 2242905 via cif-deposit CGI script. |
2242904.cif 2242904.hkl |
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Users of the data should acknowledge the original authors of the
structural data.