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Information card for entry 8106403
Preview
| Coordinates | 8106403.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H18 O2 |
|---|---|
| Calculated formula | C12 H18 O2 |
| SMILES | Oc1c(cc(cc1CO)C)C(C)(C)C |
| Title of publication | Crystal stucture of 2-(tert-butyl)-6-(hydroxymethyl)-4-methylphenol, C12H18O2 |
| Authors of publication | Wang, Limin; Zhao, Linxiu; Qin, Tingting |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 6 |
| Pages of publication | 1071 - 1072 |
| a | 17.956 ± 0.0006 Å |
| b | 9.8553 ± 0.0003 Å |
| c | 25.5955 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4529.4 ± 0.2 Å3 |
| Cell temperature | 107.45 ± 0.1 K |
| Ambient diffraction temperature | 107.45 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279906 (current) | 2022-12-15 | cif/ Adding structures of 8106403 via cif-deposit CGI script. |
8106403.cif |
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Users of the data should acknowledge the original authors of the
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