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Information card for entry 2242402
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| Coordinates | 2242402.cif |
|---|---|
| Structure factors | 2242402.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Isopropyl-4-methoxy-5-methylphenyl 4-methylbenzenesulfonate |
|---|---|
| Formula | C18 H22 O4 S |
| Calculated formula | C18 H22 O4 S |
| SMILES | c1(c(cc(c(c1)C)OC)C(C)C)OS(=O)(=O)c1ccc(C)cc1 |
| Title of publication | Crystal structure of 2-isopropyl-4-methoxy-5-methylphenyl 4-methylbenzenesulfonate |
| Authors of publication | Laamari, Yassine; Auhmani, Aziz; Ait Itto, My Youssef; Daran, Jean-Claude; Auhmani, Abdelwahed; Kouili, Mostafa |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 419 - 421 |
| a | 8.2226 ± 0.0006 Å |
| b | 14.5382 ± 0.0009 Å |
| c | 14.723 ± 0.0008 Å |
| α | 90° |
| β | 100.02 ± 0.006° |
| γ | 90° |
| Cell volume | 1733.17 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0596 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206718 (current) | 2018-03-01 | cif/ hkl/ Adding structures of 2242402 via cif-deposit CGI script. |
2242402.cif 2242402.hkl |
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Users of the data should acknowledge the original authors of the
structural data.