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Information card for entry 7129626
Preview
| Coordinates | 7129626.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 Br Cl2 N O3 |
|---|---|
| Calculated formula | C18 H18 Br Cl2 N O3 |
| SMILES | Brc1cccc(C(=O)OC(C(c2ccccc2)(Cl)Cl)OC(C)(C)C)n1 |
| Title of publication | Three-component addition of terminal alkynes, carboxylic acids, and tert-butyl hypochlorite |
| Authors of publication | Zhang, Xitao; Zhang, Sheng; Li, Shihong; Feng, Xiujuan; Yamamoto, Yoshinori; Bao, Ming |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 6.2949 ± 0.0003 Å |
| b | 22.9315 ± 0.0013 Å |
| c | 13.8808 ± 0.0008 Å |
| α | 90° |
| β | 97.214 ± 0.004° |
| γ | 90° |
| Cell volume | 1987.85 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1256 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272256 (current) | 2022-01-27 | cif/ Adding structures of 7129626 via cif-deposit CGI script. |
7129626.cif |
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Users of the data should acknowledge the original authors of the
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