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Information card for entry 4037806
Preview
| Coordinates | 4037806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H16 Cl N O |
|---|---|
| Calculated formula | C21 H16 Cl N O |
| SMILES | ClC[C@]1(OC(=Nc2c1cccc2)c1ccccc1)c1ccccc1 |
| Title of publication | Enantioselective Syntheses of 4H-3,1-Benzoxazines via Catalytic Asymmetric Chlorocyclization of o-Vinylanilides. |
| Authors of publication | Xie, Qinxia; Long, Hai-Jiao; Zhang, Qiong-Yin; Tang, Pei; Deng, Jun |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 9.6432 ± 0.0005 Å |
| b | 12.4568 ± 0.0006 Å |
| c | 14.2518 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1711.97 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0628 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246788 (current) | 2020-01-14 | cif/ Adding structures of 4037806 via cif-deposit CGI script. |
4037806.cif |
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Users of the data should acknowledge the original authors of the
structural data.