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Information card for entry 2242123
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| Coordinates | 2242123.cif |
|---|---|
| Structure factors | 2242123.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>S</i>,4<i>R</i>,6<i>S</i>)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-ol |
|---|---|
| Formula | C10 H18 O2 |
| Calculated formula | C10 H18 O2 |
| SMILES | O[C@@H]1[C@]2(OC([C@@H](C1)CC2)(C)C)C |
| Title of publication | Structural elucidation of a hydroxy‒cineole product obtained from cytochrome P450 monooxygenase CYP101J2 catalysed transformation of 1,8-cineole |
| Authors of publication | Collis, Gavin E.; Unterweger, Birgit; Dumsday, Geoff J.; Forsyth, Craig M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1242 - 1245 |
| a | 6.3121 ± 0.0001 Å |
| b | 10.5611 ± 0.0002 Å |
| c | 7.9925 ± 0.0002 Å |
| α | 90° |
| β | 112.126 ± 0.003° |
| γ | 90° |
| Cell volume | 493.57 ± 0.02 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198918 (current) | 2017-07-22 | cif/ hkl/ Adding structures of 2242123 via cif-deposit CGI script. |
2242123.cif 2242123.hkl |
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Users of the data should acknowledge the original authors of the
structural data.