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Information card for entry 2003759
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| Coordinates | Coordinates are not available: file is not found. |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (-)-(2S,5R)-2-[(1'R)-1'-(N,N-dimethylsulfamoyl)-2'-methyl-1'-phenylprop- 2'-yl]-5-methylcyclohexan-1-one |
|---|---|
| Formula | C19 H29 N O3 S |
| Calculated formula | C19 H29 N O3 S |
| SMILES | S(=O)(=O)(N(C)C)[C@H](C([C@H]1C(=O)C[C@@H](CC1)C)(C)C)c1ccccc1 |
| Title of publication | Absolute Configurations of Two Enantiomers of a Substituted Cyclohexanone |
| Authors of publication | Linden, A.; Stanchev, S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 8 |
| Pages of publication | 1697 - 1699 |
| a | 8.684 ± 0.003 Å |
| b | 12.239 ± 0.004 Å |
| c | 8.974 ± 0.002 Å |
| α | 90° |
| β | 93.91 ± 0.02° |
| γ | 90° |
| Cell volume | 951.6 ± 0.5 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for all reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0353 |
| Goodness-of-fit parameter for significantly intense reflections | 1.754 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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