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Information card for entry 2242771
Preview
| Coordinates | 2242771.cif |
|---|---|
| Structure factors | 2242771.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(4-{[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy}phenyl)acetamide |
|---|---|
| Formula | C17 H14 Cl N3 O3 |
| Calculated formula | C17 H14 Cl N3 O3 |
| SMILES | Clc1ccc(cc1)c1oc(nn1)COc1ccc(NC(=O)C)cc1 |
| Title of publication | Crystal structures of 3-methoxy-4-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy}benzonitrile and <i>N</i>-(4-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy}phenyl)acetamide |
| Authors of publication | Lakshmithendral, K.; Archana, K.; Saravanan, K.; Kabilan, S.; Selvanayagam, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1919 - 1922 |
| a | 42.24 ± 0.01 Å |
| b | 10.233 ± 0.003 Å |
| c | 7.496 ± 0.002 Å |
| α | 90° |
| β | 91.016 ± 0.011° |
| γ | 90° |
| Cell volume | 3239.6 ± 1.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0828 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1637 |
| Weighted residual factors for all reflections included in the refinement | 0.182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
2242771.cif 2242771.hkl |
| 212316 | 2018-12-04 | cif/ hkl/ Adding structures of 2242770, 2242771 via cif-deposit CGI script. |
2242771.cif 2242771.hkl |
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Users of the data should acknowledge the original authors of the
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