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Information card for entry 1549216
Preview
| Coordinates | 1549216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | methyl-2-(tert-butyl)-4-phenyl-1-propyl-1,2 dihydropyridine-3-carboxylate' |
|---|---|
| Formula | C20 H27 N O2 |
| Calculated formula | C20 H27 N O2 |
| SMILES | N1(C(C=C(C(=C1)C(=O)OC)c1ccccc1)C(C)(C)C)CCC |
| 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 | 11.9792 ± 0.0006 Å |
| b | 12.1131 ± 0.0005 Å |
| c | 13.4962 ± 0.0007 Å |
| α | 94.97 ± 0.004° |
| β | 103.881 ± 0.004° |
| γ | 109.494 ± 0.004° |
| Cell volume | 1762.21 ± 0.16 Å3 |
| Cell temperature | 99.96 ± 0.1 K |
| Ambient diffraction temperature | 99.96 ± 0.1 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 | 0.0517 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
1549216.cif |
| 230709 | 2019-11-17 | cif/ Updating files of 1549215, 1549216 Original log message: Adding full bibliography for 1549215--1549216.cif. |
1549216.cif |
| 207243 | 2018-04-05 | cif/ Adding structures of 1549215, 1549216 via cif-deposit CGI script. |
1549216.cif |
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Users of the data should acknowledge the original authors of the
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