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Information card for entry 2012753
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| Coordinates | 2012753.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | FV-LAMAL |
|---|---|
| Chemical name | 2-[(3-Furyl)(hydroxy)methyl]-2,3-dimethylcyclohexanone |
| Formula | C13 H18 O3 |
| Calculated formula | C13 H18 O3 |
| SMILES | O=C1[C@]([C@@H](CCC1)C)([C@H](O)c1cocc1)C |
| Title of publication | 2-[3-Furyl(hydroxy)methyl]-2,3-dimethylcyclohexanone |
| Authors of publication | Esther García G.; Mendoza G., Virgilio; Guzmán-B., José Agustín; Graniel, Luis Angel Maldonado; Hernández-Ortega, Simón |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 6 |
| Pages of publication | o336 - o338 |
| a | 7.962 ± 0.003 Å |
| b | 8.249 ± 0.004 Å |
| c | 18.931 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1243.4 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0845 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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