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Information card for entry 2243405
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| Coordinates | 2243405.cif |
|---|---|
| Structure factors | 2243405.hkl |
| Original IUCr paper | HTML |
| Common name | Diethyl 5-(2-cyanophenoxy)isophthalate |
|---|---|
| Chemical name | Diethyl 5-(2-cyanophenoxy)benzene-1,3-dicarboxylate |
| Formula | C19 H17 N O5 |
| Calculated formula | C19 H17 N O5 |
| SMILES | O(CC)C(=O)c1cc(C(=O)OCC)cc(Oc2ccccc2C#N)c1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of diethyl 5-(2-cyanophenoxy)isophthalate |
| Authors of publication | Muslim, Mohd; Ali, Arif; Kamaal, Saima; Ahmad, Musheer; Afzal, Mohd; Plutenko, Maksym O. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 905 - 908 |
| a | 9.3581 ± 0.0005 Å |
| b | 10.5306 ± 0.0006 Å |
| c | 17.0141 ± 0.001 Å |
| α | 90° |
| β | 91.967 ± 0.002° |
| γ | 90° |
| Cell volume | 1675.69 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0674 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252319 (current) | 2020-05-23 | cif/ hkl/ Adding structures of 2243405 via cif-deposit CGI script. |
2243405.cif 2243405.hkl |
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Users of the data should acknowledge the original authors of the
structural data.