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Information card for entry 7117747
Preview
| Coordinates | 7117747.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-methylmorpholine 4-oxide compound with 2,2,2-trichloroethane-1,1-diol (1:1) |
|---|---|
| Formula | C7 H14 Cl3 N O4 |
| Calculated formula | C7 H14 Cl3 N O4 |
| SMILES | ClC(Cl)(Cl)C(O)O.O=N1(C)CCOCC1 |
| 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 | 12.6911 ± 0.0002 Å |
| b | 12.471 ± 0.0002 Å |
| c | 14.9357 ± 0.0002 Å |
| α | 90° |
| β | 91.68° |
| γ | 90° |
| Cell volume | 2362.87 ± 0.06 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0605 |
| Weighted residual factors for all reflections included in the refinement | 0.0644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
7117747.cif |
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