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Information card for entry 4518957
Preview
| Coordinates | 4518957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H13 N O3 |
|---|---|
| Calculated formula | C18 H13 N O3 |
| SMILES | O=C(OC)C(=C\C(=O)c1ccc(cc1)C#N)/c1ccccc1 |
| Title of publication | [3 + 2] Cycloaddition of α-Aryl-α-diazoacetates with Terminal Alkynes via the Cooperative Catalysis of Palladium and Acid |
| Authors of publication | Guo, Hongyu; Zhang, Sheng; Yu, Xiaoqiang; Feng, Xiujuan; Yamamoto, Yoshinori; Bao, Ming |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Pages of publication | 10789 - 10795 |
| a | 31.328 ± 0.002 Å |
| b | 6.6752 ± 0.0004 Å |
| c | 15.866 ± 0.001 Å |
| α | 90° |
| β | 118.907 ± 0.002° |
| γ | 90° |
| Cell volume | 2904.5 ± 0.3 Å3 |
| Cell temperature | 185 ± 2 K |
| Ambient diffraction temperature | 185 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1155 |
| Residual factor for significantly intense reflections | 0.0611 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Weighted residual factors for all reflections included in the refinement | 0.1659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268392 (current) | 2021-09-03 | cif/ Adding structures of 4518957 via cif-deposit CGI script. |
4518957.cif |
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