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Information card for entry 4036092
Preview
| Coordinates | 4036092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H30 N2 O5 S |
|---|---|
| Calculated formula | C25 H30 N2 O5 S |
| SMILES | S(=O)(=O)(N(C(=O)C(=C1\c2c(N(C)C1=O)cccc2)\CCCCC)CCO)c1ccc(cc1)C |
| Title of publication | Zinc-Catalyzed Alkyne-Carbonyl Metathesis of Ynamides with Isatins: Stereoselective Access to Fully Substituted Alkenes. |
| Authors of publication | Ao, Chaoqun; Yang, Xiaohan; Jia, Shikun; Xu, Xinfang; Yuan, Yanqiu; Zhang, Dan; Hu, Wenhao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 8.0934 ± 0.0001 Å |
| b | 10.189 ± 0.0001 Å |
| c | 27.8072 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2293.08 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0272 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0715 |
| Weighted residual factors for all reflections included in the refinement | 0.0718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231095 (current) | 2019-11-21 | cif/ Adding structures of 4036092 via cif-deposit CGI script. |
4036092.cif |
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Users of the data should acknowledge the original authors of the
structural data.