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Information card for entry 4517147
Preview
| Coordinates | 4517147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H18 N2 O2 |
|---|---|
| Calculated formula | C17 H18 N2 O2 |
| SMILES | O=C(OC)C1=CN([C@@](C=C1)(C)c1ccc2[nH]ccc2c1)C |
| Title of publication | Enantioselective Synthesis of Dihydropyridines Containing Quaternary Stereocenters Through Dearomatization of Pyridinium Salts |
| Authors of publication | Robinson, Donovan J.; Spurlin, Sean P.; Gorden, John D.; Karimov, Rashad R. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 51 |
| a | 6.326 ± 0.0003 Å |
| b | 10.0783 ± 0.0004 Å |
| c | 12.7658 ± 0.0005 Å |
| α | 69.309 ± 0.002° |
| β | 86.674 ± 0.002° |
| γ | 77.439 ± 0.002° |
| Cell volume | 743.01 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 243786 (current) | 2019-11-28 | cif/ Adding structures of 4517147 via cif-deposit CGI script. |
4517147.cif |
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