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Information card for entry 2240813
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| Coordinates | 2240813.cif |
|---|---|
| Structure factors | 2240813.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>-Dimethyl-2-[(4-methylbenzyl)sulfonyl]ethanamine |
|---|---|
| Formula | C12 H19 N O2 S |
| Calculated formula | C12 H19 N O2 S |
| Title of publication | Crystal structure of <i>N</i>,<i>N</i>-dimethyl-2-[(4-methylbenzyl)sulfonyl]ethanamine |
| Authors of publication | Kennedy, Alan R.; Khalaf, Abedawn I.; Scott, Fraser J.; Suckling, Colin J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 757 - 759 |
| a | 5.3642 ± 0.0003 Å |
| b | 10.3773 ± 0.0006 Å |
| c | 12.1784 ± 0.0007 Å |
| α | 99.572 ± 0.005° |
| β | 95.498 ± 0.005° |
| γ | 104.645 ± 0.005° |
| Cell volume | 639.98 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240813.cif 2240813.hkl |
| 138444 | 2015-06-06 | cif/ hkl/ Adding structures of 2240813 via cif-deposit CGI script. |
2240813.cif 2240813.hkl |
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Users of the data should acknowledge the original authors of the
structural data.