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Information card for entry 4118218
Preview
| Coordinates | 4118218.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H10 Cl F3 O2 |
|---|---|
| Calculated formula | C11 H10 Cl F3 O2 |
| SMILES | Clc1ccc(C(O)(C(F)(F)F)CC(=O)C)cc1 |
| Title of publication | Highly Enantioselective Organocatalytic Trifluoromethyl Carbinol Synthesis-A Caveat on Reaction Times and Product Isolation |
| Authors of publication | Nongnaphat Duangdee; Wacharee Harnying; Giuseppe Rulli; Jörg-M. Neudörfl; Harald Gröger; Albrecht Berkessel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 11196 - 11205 |
| a | 20.563 ± 0.0018 Å |
| b | 5.9491 ± 0.0005 Å |
| c | 19.7934 ± 0.0018 Å |
| α | 90° |
| β | 109.926 ± 0.003° |
| γ | 90° |
| Cell volume | 2276.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118218.cif |
| 178953 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82. |
4118218.cif |
| 75741 | 2013-03-13 | cif/ Adding structures of 4118218 via cif-deposit CGI script. |
4118218.cif |
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Users of the data should acknowledge the original authors of the
structural data.