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Information card for entry 2239000
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| Coordinates | 2239000.cif |
|---|---|
| Structure factors | 2239000.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>R</i>)-<i>N</i>-[(<i>R</i>)-2,2-Dichloro-1-phenyl-2-(phenylsulfonyl)ethyl]-2-methylpropane-2-sulfinamide |
|---|---|
| Formula | C18 H21 Cl2 N O3 S2 |
| Calculated formula | C18 H21 Cl2 N O3 S2 |
| SMILES | S(N[C@@H](C(S(=O)(=O)c1ccccc1)(Cl)Cl)c1ccccc1)(=O)C(C)(C)C |
| Title of publication | (<i>R</i>)-<i>N</i>-[(<i>R</i>)-2,2-Dichloro-1-phenyl-2-(phenylsulfonyl)ethyl]-2-methylpropane-2-sulfinamide |
| Authors of publication | Huang, Haiji; Li, Ya; Chu, Jingming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o119 |
| a | 7.924 ± 0.002 Å |
| b | 14.772 ± 0.004 Å |
| c | 18.151 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2124.6 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239000.cif 2239000.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239000.cif 2239000.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239000.cif 2239000.hkl |
| 104832 | 2014-03-11 | cif/ hkl/ Adding structures of 2239000 via cif-deposit CGI script. |
2239000.cif 2239000.hkl |
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