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Information card for entry 4519093
Preview
| Coordinates | 4519093.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H16 Cl N |
|---|---|
| Calculated formula | C17 H16 Cl N |
| SMILES | Clc1ccc([C@H]2N[C@@]2(CC=C)c2ccccc2)cc1 |
| Title of publication | Kinetic Resolution of 2H-Azirines by Asymmetric Allylation Reactions |
| Authors of publication | Pan, Yu-Liang; Shao, Ying-Bo; Wang, Jie; Liu, Zhen; Chen, Li; Li, Xin |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Pages of publication | 13752 - 13760 |
| a | 8.611 ± 0.0006 Å |
| b | 9.7776 ± 0.0006 Å |
| c | 8.9599 ± 0.0006 Å |
| α | 90° |
| β | 105.121 ± 0.008° |
| γ | 90° |
| Cell volume | 728.26 ± 0.09 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113.15 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.0788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270232 (current) | 2021-11-03 | cif/ Adding structures of 4519093 via cif-deposit CGI script. |
4519093.cif |
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