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Information card for entry 2242905
Preview
| Coordinates | 2242905.cif |
|---|---|
| Structure factors | 2242905.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(Adamantan-1-yl)-5-(4-chlorophenyl)-1,3,4-oxadiazole |
|---|---|
| Formula | C18 H19 Cl N2 O |
| Calculated formula | C18 H19 Cl N2 O |
| SMILES | c1(ccc(cc1)c1nnc(C23CC4CC(C2)CC(C4)C3)o1)Cl |
| 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 | 13.08241 ± 0.00019 Å |
| b | 6.49259 ± 0.00009 Å |
| c | 18.5129 ± 0.0003 Å |
| α | 90° |
| β | 105.561 ± 0.0016° |
| γ | 90° |
| Cell volume | 1514.82 ± 0.04 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1658 |
| Weighted residual factors for all reflections included in the refinement | 0.1669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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. |
2242905.cif 2242905.hkl |
| 214629 | 2019-04-13 | cif/ hkl/ Adding structures of 2242904, 2242905 via cif-deposit CGI script. |
2242905.cif 2242905.hkl |
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Users of the data should acknowledge the original authors of the
structural data.