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Information card for entry 2101991
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| Coordinates | 2101991.cif |
|---|---|
| Structure factors | 2101991.hkl |
| Original IUCr paper | HTML |
| Formula | C15 H13 N O5 S |
|---|---|
| Calculated formula | C15 H13 N O5 S |
| SMILES | S(=O)(CC(=O)c1ccc(OC)cc1)c1ccc(N(=O)=O)cc1 |
| Title of publication | Preferred conformations in the solid state of some α-(<i>p</i>-phenylsulfinyl)-<i>p</i>-substituted acetophenones |
| Authors of publication | Olivato, Paulo R.; Guerrero, Sandra A.; Zukerman-Schpector, J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 1 |
| Pages of publication | 112 - 117 |
| a | 6.7468 ± 0.0008 Å |
| b | 7.4303 ± 0.0007 Å |
| c | 15.201 ± 0.002 Å |
| α | 85.25 ± 0.01° |
| β | 79.56 ± 0.01° |
| γ | 75.39 ± 0.01° |
| Cell volume | 724.64 ± 0.15 Å3 |
| Cell temperature | 293 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for all reflections | 0.1236 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections | 1.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.