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Information card for entry 7160716
Preview
| Coordinates | 7160716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H14 Cl N O2 S |
|---|---|
| Calculated formula | C17 H14 Cl N O2 S |
| Title of publication | Catalytic asymmetric kinetic resolution of 2-ethynylaziridines via nucleophilic ring opening with amines |
| Authors of publication | Ji, Wen-Tao; Cheng, Ting-Ting; Li, Yao; Chai, Zhuo |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2025 |
| a | 5.7508 ± 0.0003 Å |
| b | 8.1021 ± 0.0004 Å |
| c | 35.1491 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1637.72 ± 0.14 Å3 |
| Cell temperature | 273.15 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 6 |
| 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 | 0.0617 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1625 |
| Weighted residual factors for all reflections included in the refinement | 0.1659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301983 (current) | 2025-09-03 | cif/ Adding structures of 7160716 via cif-deposit CGI script. |
7160716.cif |
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Users of the data should acknowledge the original authors of the
structural data.