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Information card for entry 2242376
Preview
| Coordinates | 2242376.cif |
|---|---|
| Structure factors | 2242376.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dimethyl 4-ethyl-11-fluoro-1,4,5,6,7,8-hexahydroazonino[5,6-<i>b</i>]indole-2,3-dicarboxylate |
|---|---|
| Formula | C20 H23 F N2 O4 |
| Calculated formula | C20 H23 F N2 O4 |
| SMILES | Fc1ccc2[nH]c3CCCN(C(=C(Cc3c2c1)C(=O)OC)C(=O)OC)CC |
| Title of publication | Design of new anti-Alzheimer drugs: ring-expansion synthesis and synchrotron X-ray diffraction study of dimethyl 4-ethyl-11-fluoro-1,4,5,6,7,8-hexahydroazonino[5,6-<i>b</i>]indole-2,3-dicarboxylate |
| Authors of publication | Toze, Flavien A. A.; Listratova, Anna V.; Voskressensky, Leonid G.; Chernikova, Natalia Yu.; Lobanov, Nikolai N.; Bilyachenko, Alexey N.; Dorovatovskii, Pavel V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 298 - 301 |
| a | 8.4632 ± 0.0017 Å |
| b | 10.993 ± 0.002 Å |
| c | 20.52 ± 0.004 Å |
| α | 90° |
| β | 99.6 ± 0.03° |
| γ | 90° |
| Cell volume | 1882.4 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1046 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for significantly intense reflections | 0.1625 |
| Weighted residual factors for all reflections included in the refinement | 0.1841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| 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. |
2242376.cif 2242376.hkl |
| 206299 | 2018-02-08 | cif/ hkl/ Adding structures of 2242376 via cif-deposit CGI script. |
2242376.cif 2242376.hkl |
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Users of the data should acknowledge the original authors of the
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