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Information card for entry 1549215
Preview
| Coordinates | 1549215.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | dimethyl 2-tert-butyl-1-isopentyl-4-phenyl-2H-pyridine-5,6-dicarboxylate |
|---|---|
| Formula | C24 H33 N O4 |
| Calculated formula | C24 H33 N O4 |
| SMILES | N1(C(=C(C(=CC1C(C)(C)C)c1ccccc1)C(=O)OC)C(=O)OC)CCC(C)C |
| Title of publication | Synthesis of highly functionalized 1,6-dihydropyridines via the Zn(OTf)<sub>2</sub>-catalyzed three-component cascade reaction of aldimines and two alkynes (IA<sup>2</sup>-coupling). |
| Authors of publication | Shehzadi, Syeda Aaliya; Vande Velde, Christophe M. L.; Saeed, Aamer; Abbaspour Tehrani, Kourosch |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2018 |
| Journal volume | 16 |
| Journal issue | 17 |
| Pages of publication | 3241 - 3247 |
| a | 18.3692 ± 0.0007 Å |
| b | 13.9179 ± 0.0005 Å |
| c | 18.6682 ± 0.0009 Å |
| α | 90° |
| β | 107.269 ± 0.005° |
| γ | 90° |
| Cell volume | 4557.6 ± 0.3 Å3 |
| Cell temperature | 101 ± 2 K |
| Ambient diffraction temperature | 101 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0815 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1332 |
| Weighted residual factors for all reflections included in the refinement | 0.1524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549215.cif |
| 230709 | 2019-11-17 | cif/ Updating files of 1549215, 1549216 Original log message: Adding full bibliography for 1549215--1549216.cif. |
1549215.cif |
| 207243 | 2018-04-05 | cif/ Adding structures of 1549215, 1549216 via cif-deposit CGI script. |
1549215.cif |
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Users of the data should acknowledge the original authors of the
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