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Information card for entry 7120814
Preview
| Coordinates | 7120814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H33 N |
|---|---|
| Calculated formula | C33 H33 N |
| SMILES | N1c2cc3C(c4ccccc4)(c4ccccc4)c4c(c3cc2C(CCC1(C)C)(C)C)cccc4 |
| Title of publication | Novel and Facile Synthesis of 1-Benzazepines via Copper-Catalyzed Oxidative C(sp3)-H/C(sp2)-H Cross-Coupling |
| Authors of publication | Wang, Rui; Jin, Ruoxing; Qin, Zi-Yang; Bian, Kang-Jie; Wang, Xi-Sheng |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 8.9337 ± 0.0002 Å |
| b | 10.943 ± 0.0004 Å |
| c | 13.0698 ± 0.0004 Å |
| α | 92.791 ± 0.003° |
| β | 97.221 ± 0.002° |
| γ | 94.987 ± 0.002° |
| Cell volume | 1260.49 ± 0.07 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.1369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202286 (current) | 2017-10-25 | cif/ Adding structures of 7120814 via cif-deposit CGI script. |
7120814.cif |
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Users of the data should acknowledge the original authors of the
structural data.