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Information card for entry 1550634
Preview
| Coordinates | 1550634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H14 N2 O S |
|---|---|
| Calculated formula | C9 H14 N2 O S |
| SMILES | [S-]C(=O)C1C2N(CCC[N+]=2C)CC1 |
| Title of publication | Organocatalytic Cycloaddition of Carbonyl Sulfide with Propargylic Alcohols to 1,3-Oxathiolan-2-ones |
| Authors of publication | Zhou, Hui; Zhang, Rui; zhang, hui; Mu, Sen; Lu, Xiaobing |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2019 |
| a | 7.5382 ± 0.0002 Å |
| b | 12.2061 ± 0.0003 Å |
| c | 10.8739 ± 0.0003 Å |
| α | 90° |
| β | 95.949 ± 0.002° |
| γ | 90° |
| Cell volume | 995.14 ± 0.05 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0736 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213797 (current) | 2019-02-23 | cif/ Adding structures of 1550632, 1550633, 1550634, 1550635 via cif-deposit CGI script. |
1550634.cif |
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Users of the data should acknowledge the original authors of the
structural data.