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Information card for entry 2020554
Preview
| Coordinates | 2020554.cif |
|---|---|
| Structure factors | 2020554.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>RS</i>)-2,8-Dimethyl-4-phenyl-1,2-dihydro-6<i>H</i>-pyrrolo[3,2,1-<i>ij</i>]quinolin-6-one |
|---|---|
| Formula | C19 H17 N O |
| Calculated formula | C19 H17 N O |
| SMILES | C1C(n2c3c(c(=O)cc2c2ccccc2)cc(cc13)C)C |
| Title of publication | Unexpected ring-closure products derived from 3-(2-allylanilino)-3-phenylacrylate esters: crystal and molecular structures of 3-acetyl-8-allyl-6-methyl-2-phenylquinolin-4-yl acetate and (2<i>RS</i>)-2,8-dimethyl-4-phenyl-1,2-dihydro-6<i>H</i>-pyrrolo[3,2,1-<i>ij</i>]quinolin-6-one |
| Authors of publication | Luque, Adriana L.; Sanabria, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| a | 17.756 ± 0.005 Å |
| b | 10.364 ± 0.003 Å |
| c | 15.232 ± 0.004 Å |
| α | 90° |
| β | 92.774 ± 0.008° |
| γ | 90° |
| Cell volume | 2799.8 ± 1.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1047 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020554.cif 2020554.hkl |
| 184463 | 2016-07-15 | cif/ hkl/ Adding structures of 2020553, 2020554 via cif-deposit CGI script. |
2020554.cif 2020554.hkl |
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Users of the data should acknowledge the original authors of the
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