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Information card for entry 2104233
Preview
| Coordinates | 2104233.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-(4-chlorphenylsulfonyl)-ethyl-1-cyanide |
|---|---|
| Formula | C9 H8 Cl N O2 S |
| Calculated formula | C9 H8 Cl N O2 S |
| SMILES | S(=O)(=O)(c1ccc(Cl)cc1)C(C)C#N |
| Title of publication | Bitter sweeteners: tetrazole derivatives of arylsulfonylalcanoids – synthesis, structure and comparative study |
| Authors of publication | Kalinowska-Tłuścik, Justyna; Jarzembek, Krystyna; Śliwiński, Jan; Oleksyn, Barbara J.; Kozik, Violetta; Polański, Jarosław |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2008 |
| Journal volume | 64 |
| Journal issue | 6 |
| Pages of publication | 760 - 770 |
| a | 7.077 ± 0.0006 Å |
| b | 15.5895 ± 0.0012 Å |
| c | 9.3409 ± 0.0007 Å |
| α | 90° |
| β | 98.114 ± 0.008° |
| γ | 90° |
| Cell volume | 1020.24 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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