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Information card for entry 1550635
Preview
| Coordinates | 1550635.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H16 O2 S |
|---|---|
| Calculated formula | C15 H16 O2 S |
| SMILES | S1C(=C\c2ccccc2)/C2(OC1=O)CCCCC2 |
| 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 | 11.978 ± 0.006 Å |
| b | 7.388 ± 0.004 Å |
| c | 16.198 ± 0.008 Å |
| α | 90° |
| β | 109.288 ± 0.009° |
| γ | 90° |
| Cell volume | 1353 ± 1.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1123 |
| Residual factor for significantly intense reflections | 0.0834 |
| Weighted residual factors for significantly intense reflections | 0.2367 |
| Weighted residual factors for all reflections included in the refinement | 0.2561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| 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. |
1550635.cif |
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Users of the data should acknowledge the original authors of the
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