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Information card for entry 7225033
Preview
| Coordinates | 7225033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H13 F3 O4 S |
|---|---|
| Calculated formula | C16 H13 F3 O4 S |
| SMILES | S(=O)(=O)(OC1=CC(c2cc3c(cc2)cccc3)OCC1)C(F)(F)F |
| Title of publication | Synthesis of 4-trifluoromethanesulfonate substituted 3,6-dihydropyrans and their application in various C-C coupling reactions |
| Authors of publication | Saikia, Anil; Ghosh, Priya; Kautarya, Ashutosh Kumar |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 5.8732 ± 0.0003 Å |
| b | 8.224 ± 0.0004 Å |
| c | 33.7553 ± 0.0017 Å |
| α | 90° |
| β | 94.151 ± 0.003° |
| γ | 90° |
| Cell volume | 1626.14 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.2197 |
| Residual factor for significantly intense reflections | 0.1452 |
| Weighted residual factors for significantly intense reflections | 0.2008 |
| Weighted residual factors for all reflections included in the refinement | 0.2402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182383 (current) | 2016-04-28 | cif/ Adding structures of 7225033 via cif-deposit CGI script. |
7225033.cif |
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Users of the data should acknowledge the original authors of the
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