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Information card for entry 7120806
Preview
| Coordinates | 7120806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | ethyl 2-(4-chlorophenyl)-3-methyl-2,3-dihydro-1H-cyclopenta[c]quinoline-4-carboxylate |
|---|---|
| Formula | C22 H20 Cl N O2 |
| Calculated formula | C22 H20 Cl N O2 |
| SMILES | Clc1ccc([C@@H]2Cc3c(c(nc4ccccc34)C(=O)OCC)[C@@H]2C)cc1.Clc1ccc([C@H]2Cc3c(c(nc4ccccc34)C(=O)OCC)[C@H]2C)cc1 |
| Title of publication | A Serendipitous Cascade of Rhodium Vinylcarbenoids with Aminochalcones for the Synthesis of Functionalized Quinolines |
| Authors of publication | Chinthapally, Kiran; Massaro, Nicholas P.; Padgett, Haylee L.; Sharma, Indrajeet |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 8.1448 ± 0.0013 Å |
| b | 10.1417 ± 0.0016 Å |
| c | 12.1318 ± 0.0019 Å |
| α | 107.878 ± 0.003° |
| β | 104.781 ± 0.003° |
| γ | 99.492 ± 0.003° |
| Cell volume | 889.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0731 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1446 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7120806.cif |
| 202164 | 2017-10-20 | cif/ Adding structures of 7120805, 7120806 via cif-deposit CGI script. |
7120806.cif |
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Users of the data should acknowledge the original authors of the
structural data.