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Information card for entry 7155570
Preview
| Coordinates | 7155570.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R)-Ethyl 4-(4-iodophenyl)-1-(4-methoxybenzyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate |
|---|---|
| Formula | C27 H26 I N O3 |
| Calculated formula | C27 H26 I N O3 |
| SMILES | Ic1ccc([C@H]2C(=C(N(c3c2cccc3)Cc2ccc(OC)cc2)C)C(=O)OCC)cc1 |
| Title of publication | Brønsted acid-catalyzed, enantioselective synthesis of 1,4-dihydroquinoline-3-carboxylates via in situ generated ortho-quinone methide imines. |
| Authors of publication | Hodík, Tomáš; Schneider, Christoph |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2017 |
| Journal volume | 15 |
| Journal issue | 17 |
| Pages of publication | 3706 - 3716 |
| a | 5.5901 ± 0.0001 Å |
| b | 10.1207 ± 0.0002 Å |
| c | 40.4585 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2288.97 ± 0.08 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0298 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0496 |
| Weighted residual factors for all reflections included in the refinement | 0.0509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155570.cif |
| 196503 | 2017-05-06 | cif/ Updating files of 7155570 Original log message: Adding full bibliography for 7155570.cif. |
7155570.cif |
| 195280 | 2017-04-08 | cif/ Adding structures of 7155570 via cif-deposit CGI script. |
7155570.cif |
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Users of the data should acknowledge the original authors of the
structural data.