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Information card for entry 1554328
Preview
| Coordinates | 1554328.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H15 Cl O |
|---|---|
| Calculated formula | C16 H15 Cl O |
| SMILES | ClC(=C\c1ccc(c2ccccc2)cc1)/CCO |
| 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 | 57.5837 ± 0.0019 Å |
| b | 5.8021 ± 0.0002 Å |
| c | 8.0527 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2690.46 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0589 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237132 (current) | 2019-11-24 | cif/ Adding structures of 1554328, 1554329 via cif-deposit CGI script. |
1554328.cif |
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Users of the data should acknowledge the original authors of the
structural data.