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Information card for entry 2006568
Preview
| Coordinates | 2006568.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-Isobutyl-4-oxo-5,5-dimethyltetrahydropyran |
|---|---|
| Formula | C17 H24 N4 O5 |
| Calculated formula | C17 H24 N4 O5 |
| SMILES | C1(CC(C(CO1)(C)C)=NNc1c(cc(cc1)N(=O)=O)N(=O)=O)CC(C)C |
| Title of publication | The Novel Fragrance 2-Isobutyl-4-oxo-5,5-dimethyltetrahydropyran as its 2,4-Dinitrophenylhydrazone Derivative |
| Authors of publication | Lane, Alexandra L.; Rossiter, Karen J.; Sell, Charles S.; Watkin, David J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 10 |
| Pages of publication | 1444 - 1445 |
| a | 6.681 ± 0.003 Å |
| b | 9.093 ± 0.001 Å |
| c | 16.067 ± 0.003 Å |
| α | 70.89 ± 0.01° |
| β | 75.48 ± 0.03° |
| γ | 83.96 ± 0.04° |
| Cell volume | 892.5 ± 0.5 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1771 |
| Goodness-of-fit parameter for significantly intense reflections | 0.741 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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