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Information card for entry 2240856
Preview
| Coordinates | 2240856.cif |
|---|---|
| Structure factors | 2240856.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-<i>tert</i>-Butyl-3-[2,4-dichloro-5-(prop-2-ynyloxy)phenyl]-1,3,4-oxadiazol-2(3<i>H</i>)-one |
|---|---|
| Formula | C15 H14 Cl2 N2 O3 |
| Calculated formula | C15 H14 Cl2 N2 O3 |
| SMILES | Clc1c(OCC#C)cc(n2nc(oc2=O)C(C)(C)C)c(Cl)c1 |
| Title of publication | Crystal structure of oxadiargyl |
| Authors of publication | Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o494 |
| a | 12.9132 ± 0.0006 Å |
| b | 15.3893 ± 0.0007 Å |
| c | 8.4792 ± 0.0004 Å |
| α | 90° |
| β | 107.559 ± 0.001° |
| γ | 90° |
| Cell volume | 1606.52 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0448 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240856.cif 2240856.hkl |
| 139450 | 2015-06-20 | cif/ hkl/ Adding structures of 2240856 via cif-deposit CGI script. |
2240856.cif 2240856.hkl |
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Users of the data should acknowledge the original authors of the
structural data.