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Information card for entry 2021620
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| Coordinates | 2021620.cif |
|---|---|
| Structure factors | 2021620.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl (<i>RS</i>)-13-ethyl-2-fluoro-4-oxo-8,13-dihydro-4<i>H</i>-benzo[5,6]azepino[3,2,1-<i>ij</i>]quinoline-5-carboxylate |
|---|---|
| Formula | C22 H20 F N O3 |
| Calculated formula | C22 H20 F N O3 |
| SMILES | c1c(F)cc2C(=O)C(=CN3Cc4ccccc4C(c1c23)CC)C(=O)OCC |
| Title of publication | A concise and efficient concurrent synthesis of 6,11-dihydrodibenzo[<i>b</i>,<i>e</i>]azepines and 5,6,11,12-tetrahydrodibenzo[<i>b</i>,<i>f</i>]azocines and their conversion to 4-oxo-8,13-dihydro-4<i>H</i>-benzo[5,6]azepino[3,2,1-<i>ij</i>]quinoline-5-carboxylates and <i>N</i>-acetyl-5,6,11,12-tetrahydrodibenzo[<i>b</i>,<i>f</i>]azocines: synthetic sequence, spectroscopic characterization and the structures of two products |
| Authors of publication | Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 9.592 ± 0.0006 Å |
| b | 13.4325 ± 0.0007 Å |
| c | 14.2186 ± 0.0008 Å |
| α | 90° |
| β | 103.29 ± 0.002° |
| γ | 90° |
| Cell volume | 1782.93 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215190 (current) | 2019-05-16 | cif/ hkl/ Adding structures of 2021620, 2021621 via cif-deposit CGI script. |
2021620.cif 2021620.hkl |
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