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Information card for entry 2243675
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| Coordinates | 2243675.cif |
|---|---|
| Structure factors | 2243675.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Di-<i>tert</i>-butyl 2,2'-[(ethylazanediyl)bis(methylene)]bis(1<i>H</i>-pyrrole-1-carboxylate) |
|---|---|
| Formula | C22 H33 N3 O4 |
| Calculated formula | C22 H33 N3 O4 |
| SMILES | O=C(OC(C)(C)C)n1cccc1CN(Cc1n(ccc1)C(=O)OC(C)(C)C)CC |
| Title of publication | Crystal structure and Hirshfeld analysis of di-<i>tert</i>-butyl 2,2'-[(ethylazanediyl)bis(methylene)]bis(1<i>H</i>-pyrrole-1-carboxylate) |
| Authors of publication | Kvyatkovskaya, Elizaveta A.; Atioğlu, Zeliha; Akkurt, Mehmet; Epifanova, Polina P.; Valchuk, Karina S.; Khrustalev, Victor N.; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 12 |
| Pages of publication | 1827 - 1831 |
| a | 9.6579 ± 0.0019 Å |
| b | 11.798 ± 0.002 Å |
| c | 12.216 ± 0.002 Å |
| α | 100.95 ± 0.03° |
| β | 109.41 ± 0.03° |
| γ | 111.12 ± 0.03° |
| Cell volume | 1146.3 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0885 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1586 |
| Weighted residual factors for all reflections included in the refinement | 0.1797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.9699 Å |
| Diffraction radiation type | synchrotron |
| 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. |
2243675.cif 2243675.hkl |
| 259138 | 2020-11-14 | cif/ hkl/ Adding structures of 2243675 via cif-deposit CGI script. |
2243675.cif 2243675.hkl |
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Users of the data should acknowledge the original authors of the
structural data.