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Information card for entry 4030566
Preview
| Coordinates | 4030566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 F3 O1.25 |
|---|---|
| Calculated formula | C13 H15 F3 O1.25 |
| Title of publication | Fluorine-decoupled carbon spectroscopy for the determination of configuration at fully substituted, trifluoromethyl- and perfluoroalkyl-bearing carbons: comparison with (19)f-(1)h heteronuclear overhauser effect spectroscopy. |
| Authors of publication | Mandhapati, Appi Reddy; Kato, Takayuki; Matsushita, Takahiko; Ksebati, Bashar; Vasella, Andrea; Böttger, Erik C; Crich, David |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1754 - 1763 |
| a | 9.3527 ± 0.0015 Å |
| b | 10.9033 ± 0.0016 Å |
| c | 11.9661 ± 0.0018 Å |
| α | 100.759 ± 0.007° |
| β | 99.8 ± 0.007° |
| γ | 91.703 ± 0.008° |
| Cell volume | 1178.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1238 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1534 |
| Weighted residual factors for all reflections included in the refinement | 0.1846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178484 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05. |
4030566.cif |
| 132935 | 2015-03-04 | cif/ Updating files of 4030566 Original log message: Adding full bibliography for 4030566.cif. |
4030566.cif |
| 130727 | 2015-02-04 | cif/ Adding structures of 4030566 via cif-deposit CGI script. |
4030566.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.