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Information card for entry 2003259
Preview
| Coordinates | 2003259.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Methyl 2-(t-Butylthio)cinnamate |
|---|---|
| Chemical name | Methyl 3-[2-(t-Butylthio)phenyl]propenoate |
| Formula | C14 H18 O2 S |
| Calculated formula | C14 H18 O2 S |
| SMILES | c1(c(cccc1)SC(C)(C)C)/C=C/C(=O)OC |
| Title of publication | Methyl 3-[2-(<i>tert</i>-Butylthio)phenyl]propenoate |
| Authors of publication | Blake, A. J.; Cadogan, J. I. G.; Dijksma, F. J. J.; Gould, R. O.; MacPherson, A. D.; McNab, H. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 3 |
| Pages of publication | 509 - 511 |
| a | 5.8813 ± 0.0014 Å |
| b | 15.474 ± 0.003 Å |
| c | 14.919 ± 0.006 Å |
| α | 90° |
| β | 95.64 ± 0.03° |
| γ | 90° |
| Cell volume | 1351.2 ± 0.7 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for all reflections | 0.0803 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Goodness-of-fit parameter for all reflections | 1.063 |
| Goodness-of-fit parameter for significantly intense reflections | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|
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