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Information card for entry 2242173
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| Coordinates | 2242173.cif |
|---|---|
| Structure factors | 2242173.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl 4-ethyl-1,4,5,6,7,8-hexahydroazonino[5,6-<i>b</i>]indole-2,3-dicarboxylate |
|---|---|
| Formula | C20 H24 N2 O4 |
| Calculated formula | C20 H24 N2 O4 |
| SMILES | O=C(OC)C1Cc2c(CCCN(C=1C(=O)OC)CC)[nH]c1ccccc21 |
| Title of publication | Ring-expansion synthesis and crystal structure of dimethyl 4-ethyl-1,4,5,6,7,8-hexahydroazonino[5,6-<i>b</i>]indole-2,3-dicarboxylate |
| Authors of publication | Nguyen, Van Tuyen; Sorokina, Elena A.; Listratova, Anna V.; Voskressensky, Leonid G.; Lobanov, Nikolai N.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 338 - 340 |
| a | 8.59 ± 0.0017 Å |
| b | 10.45 ± 0.002 Å |
| c | 20.67 ± 0.004 Å |
| α | 90° |
| β | 98.45 ± 0.03° |
| γ | 90° |
| Cell volume | 1835.3 ± 0.6 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 | 0.0619 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.9699 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199143 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242173 via cif-deposit CGI script. |
2242173.cif 2242173.hkl |
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Users of the data should acknowledge the original authors of the
structural data.