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Information card for entry 2311140
Preview
| Coordinates | 2311140.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4,4^1^-(1,2,4-Oxadiazole-3,5-diyl)bis(4,1-phenylene) dibenzoate |
|---|---|
| Chemical name | 4-[5-(4-Benzoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl benzoate |
| Formula | C28 H18 N2 O5 |
| Calculated formula | C28 H18 N2 O5 |
| SMILES | o1nc(nc1c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1 |
| Title of publication | 4-[5-(4-Benzoyl-oxyphen-yl)-1,2,4-oxa-diazol-3-yl]phenyl benzoate. |
| Authors of publication | Manjunath, B. C.; Madan Kumar, S.; Vinay Kumar, K. S.; Prabhuswamy, M.; Sadashiva, M. P.; Lokanath, N. K. |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 4 |
| Pages of publication | o543 |
| a | 21.069 ± 0.018 Å |
| b | 6.063 ± 0.005 Å |
| c | 18.727 ± 0.016 Å |
| α | 90° |
| β | 107.159 ± 0.013° |
| γ | 90° |
| Cell volume | 2286 ± 3 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 4 |
| 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 | 0.127 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1595 |
| Weighted residual factors for all reflections included in the refinement | 0.1905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311140.cif |
| 245612 | 2019-12-25 | cif/ Adding structures of 2311140 via cif-deposit CGI script. |
2311140.cif |
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Users of the data should acknowledge the original authors of the
structural data.