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Information card for entry 7117748
Preview
| Coordinates | 7117748.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | pyridine-N-oxide compound with 2,2,2-trichloroethane-1,1-diol (1:1) |
|---|---|
| Formula | C7 H8 Cl3 N O3 |
| Calculated formula | C7 H8 Cl3 N O3 |
| SMILES | ClC(Cl)(Cl)C(O)O.O=n1ccccc1 |
| Title of publication | Mimicking the active site of aldehyde dehydrogenases: stabilization of carbonyl hydrates through hydrogen bonds |
| Authors of publication | A. J. K. Roth; M. Tretbar; C. B. W. Stark |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 14175 |
| a | 6.1594 ± 0.0001 Å |
| b | 12.8396 ± 0.0002 Å |
| c | 13.3985 ± 0.0002 Å |
| α | 90° |
| β | 101.56° |
| γ | 90° |
| Cell volume | 1038.12 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0235 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.0576 |
| Weighted residual factors for all reflections included in the refinement | 0.0588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 153935 (current) | 2015-09-04 | cif/ Adding structures of 7117747, 7117748 via cif-deposit CGI script. |
7117748.cif |
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