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Information card for entry 1554329
Preview
| Coordinates | 1554329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 F3 O2 S |
|---|---|
| Calculated formula | C12 H13 F3 O2 S |
| SMILES | S(/C(=C\c1ccccc1OC)CCO)C(F)(F)F |
| Title of publication | A facile method for the synthesis of trifluoromethylthio-/chloro-homoallylic alcohols from methylenecyclopropanes |
| Authors of publication | Chen, Mintao; Wei, Yin; Shi, Min |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 13 |
| Pages of publication | 2030 |
| a | 10.0641 ± 0.0003 Å |
| b | 10.4692 ± 0.0002 Å |
| c | 12.4244 ± 0.0003 Å |
| α | 90.033 ± 0.001° |
| β | 93.737 ± 0.001° |
| γ | 96.649 ± 0.001° |
| Cell volume | 1297.46 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554329.cif |
| 237132 | 2019-11-24 | cif/ Adding structures of 1554328, 1554329 via cif-deposit CGI script. |
1554329.cif |
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Users of the data should acknowledge the original authors of the
structural data.