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Information card for entry 1555164
Preview
| Coordinates | 1555164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H6 Cl2 O S |
|---|---|
| Calculated formula | C11 H6 Cl2 O S |
| SMILES | C(=O)c1cc(cs1)c1cc(c(cc1)Cl)Cl |
| Title of publication | Ring-opening/annulation reaction of cyclopropyl ethanols: concise access to thiophene aldehydes via C‒S bond formation |
| Authors of publication | Wang, Ting; An, Zhenyu; Qi, Zhenjie; Zhuang, Daijiao; Chang, Aosheng; Yang, Yunxia; Yan, Rulong |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 21 |
| Pages of publication | 3705 |
| a | 11.6812 ± 0.0011 Å |
| b | 6.6839 ± 0.001 Å |
| c | 13.6312 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1064.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0773 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238360 (current) | 2019-11-24 | cif/ Adding structures of 1555164 via cif-deposit CGI script. |
1555164.cif |
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Users of the data should acknowledge the original authors of the
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