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Information card for entry 2200515
Preview
| Coordinates | 2200515.cif |
|---|---|
| Structure factors | 2200515.hkl |
| Original IUCr paper | HTML |
| Chemical name | α-chloroisopropyl mesityl sulfone |
|---|---|
| Formula | C12 H17 Cl O2 S |
| Calculated formula | C12 H17 Cl0.998 O2 S |
| SMILES | Cc1cc(C)c(c(c1)C)S(=O)(=O)C(C)(C)Cl |
| Title of publication | 2-Chloro-2-propyl mesityl sulfone |
| Authors of publication | Meyers, Cal Y.; Hua, Duy H.; Hou, Yuqing; Robinson, Paul D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 7 |
| Pages of publication | o587 - o589 |
| a | 9.237 ± 0.002 Å |
| b | 9.4592 ± 0.0013 Å |
| c | 8.2079 ± 0.0006 Å |
| α | 99.333 ± 0.009° |
| β | 93.671 ± 0.011° |
| γ | 66.342 ± 0.014° |
| Cell volume | 648.19 ± 0.19 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|
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