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Information card for entry 1545377
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| Coordinates | 1545377.cif |
|---|---|
| Structure factors | 1545377.hkl |
| Original IUCr paper | HTML |
| Common name | Cannabidiol |
|---|---|
| Chemical name | 2-[(1<i>R</i>,6<i>R</i>)-3-Methyl-6-(prop-1-en-2-yl)cyclohex-2-enyl]-5-pentylbenzene-1,3-diol |
| Formula | C21 H30 O2 |
| Calculated formula | C21 H30 O2 |
| SMILES | Oc1c(c(O)cc(c1)CCCCC)[C@@H]1C=C(C)CC[C@H]1C(=C)C |
| Title of publication | Cannabidiol revisited |
| Authors of publication | Mayr, Tobias; Grassl, Tobias; Korber, Nikolaus; Christoffel, Volker; Bodensteiner, Michael |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 2 |
| Pages of publication | x170276 |
| a | 10.4395 ± 0.0001 Å |
| b | 10.8739 ± 0.0001 Å |
| c | 16.7853 ± 0.0002 Å |
| α | 90° |
| β | 95.448 ± 0.001° |
| γ | 90° |
| Cell volume | 1896.83 ± 0.03 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0336 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.39222 Å |
| Diffraction radiation type | CuKβ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192762 (current) | 2017-03-02 | cif/ hkl/ Adding structures of 1545377 via cif-deposit CGI script. |
1545377.cif 1545377.hkl |
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Users of the data should acknowledge the original authors of the
structural data.