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Information card for entry 2205199
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| Coordinates | 2205199.cif |
|---|---|
| Structure factors | 2205199.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2,3,5,6-tetramethylbenzoate |
|---|---|
| Formula | C13 H18 O2 |
| Calculated formula | C13 H18 O2 |
| SMILES | O(C(=O)c1c(c(cc(c1C)C)C)C)CC |
| Title of publication | Ethyl 2,3,5,6-tetramethylbenzoate |
| Authors of publication | Pinkus, A. G.; Klausmeyer, Kevin K.; Feazell, Rodney P.; Lin, Ellen C. H. Y. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 3 |
| Pages of publication | o662 - o663 |
| a | 18.223 ± 0.001 Å |
| b | 5.5837 ± 0.0004 Å |
| c | 11.5842 ± 0.0007 Å |
| α | 90° |
| β | 101.725 ± 0.004° |
| γ | 90° |
| Cell volume | 1154.12 ± 0.13 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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