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Information card for entry 2020553
Preview
| Coordinates | 2020553.cif |
|---|---|
| Structure factors | 2020553.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Acetyl-8-allyl-6-methyl-2-phenylquinolin-4-yl acetate |
|---|---|
| Formula | C23 H21 N O3 |
| Calculated formula | C23 H21 N O3 |
| SMILES | n1c(c(c(c2cc(cc(c12)CC=C)C)OC(=O)C)C(=O)C)c1ccccc1 |
| 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 | 9.0386 ± 0.0009 Å |
| b | 8.2036 ± 0.0008 Å |
| c | 25.119 ± 0.003 Å |
| α | 90° |
| β | 96.385 ± 0.01° |
| γ | 90° |
| Cell volume | 1851 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1247 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
2020553.cif 2020553.hkl |
| 184463 | 2016-07-15 | cif/ hkl/ Adding structures of 2020553, 2020554 via cif-deposit CGI script. |
2020553.cif 2020553.hkl |
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Users of the data should acknowledge the original authors of the
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