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Information card for entry 2242770
Preview
| Coordinates | 2242770.cif |
|---|---|
| Structure factors | 2242770.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Methoxy-4-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy}benzonitrile |
|---|---|
| Formula | C18 H15 N3 O4 |
| Calculated formula | C18 H15 N3 O4 |
| SMILES | o1c(nnc1COc1ccc(cc1OC)C#N)c1ccc(OC)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 | 6.0847 ± 0.0014 Å |
| b | 8.5048 ± 0.0019 Å |
| c | 17.286 ± 0.004 Å |
| α | 102.668 ± 0.007° |
| β | 90.646 ± 0.006° |
| γ | 109.813 ± 0.008° |
| Cell volume | 817.5 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1559 |
| Residual factor for significantly intense reflections | 0.0862 |
| Weighted residual factors for significantly intense reflections | 0.229 |
| Weighted residual factors for all reflections included in the refinement | 0.2823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| 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. |
2242770.cif 2242770.hkl |
| 212316 | 2018-12-04 | cif/ hkl/ Adding structures of 2242770, 2242771 via cif-deposit CGI script. |
2242770.cif 2242770.hkl |
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Users of the data should acknowledge the original authors of the
structural data.