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Information card for entry 1565181
Preview
| Coordinates | 1565181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H18 Cl N |
|---|---|
| Calculated formula | C21 H18 Cl N |
| SMILES | Clc1ccc([C@H]2Nc3c(c4ccccc4[C@H]2C)cccc3)cc1 |
| Title of publication | Asymmetric Synthesis of Dibenzo[b,d]azepines by Cu-Catalyzed Reductive or Borylative Cyclization |
| Authors of publication | Rodríguez-Salamanca, Patricia; Martín de la Calle , Rocío; Rodríguez, Veronica; Merino, Pedro; Fernández, Rosario; Lassaletta, Jose M.; Hornillos, Valentín |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 8.515 ± 0.0002 Å |
| b | 9.3931 ± 0.0003 Å |
| c | 20.065 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1604.84 ± 0.08 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 4 |
| 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270583 (current) | 2021-11-11 | cif/ Adding structures of 1565180, 1565181, 1565182 via cif-deposit CGI script. |
1565181.cif |
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