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Information card for entry 4106004
Preview
| Coordinates | 4106004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C8 H11 F5 O3 |
|---|---|
| Calculated formula | C8 H11 F5 O3 |
| SMILES | FC(F)(C(=O)C(C)(C)C)C(O)(O)C(F)(F)F |
| Title of publication | Cleavage of Carbon-Carbon Bonds through the Mild Release of Trifluoroacetate: Generation of α,α-Difluoroenolates for Aldol Reactions |
| Authors of publication | Changho Han; Eun Hoo Kim; David A. Colby |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 5802 - 5805 |
| a | 6.6766 ± 0.0004 Å |
| b | 12.9963 ± 0.0005 Å |
| c | 12.3595 ± 0.0009 Å |
| α | 90° |
| β | 90.087 ± 0.006° |
| γ | 90° |
| Cell volume | 1072.45 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.138 |
| Weighted residual factors for all reflections included in the refinement | 0.158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CU-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106004.cif |
| 288189 | 2023-12-08 | cif/ Corrected several data names that were misspelt by including an extra underscore in entries 4024869, 4078491, 4106004, 7017848, 7017849, 7105266. |
4106004.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4106004.cif |
| 178806 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/60. |
4106004.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106004.cif |
| 52786 | 2012-04-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4106004 via cif-deposit CGI script. |
4106004.cif |
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Users of the data should acknowledge the original authors of the
structural data.