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Information card for entry 2103780
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| Coordinates | 2103780.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | benzoylphenylmethyl phenyl sulfone |
|---|---|
| Formula | C20 H16 O3 S |
| Calculated formula | C20 H16 O3 S |
| SMILES | S(=O)(=O)(C(C(=O)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | X-ray investigations of sulfur-containing fungicides. III. Intramolecular forces governing the conformation of a novel orthorhombic polymorph of benzoylmethyl phenyl sulfone, benzoylmethyl 4-chlorophenyl sulfone and benzoylphenylmethyl phenyl sulfone |
| Authors of publication | Wolf, W. M. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 6 |
| Pages of publication | 806 - 814 |
| a | 9.1282 ± 0.0008 Å |
| b | 17.2532 ± 0.0019 Å |
| c | 10.867 ± 0.0011 Å |
| α | 90° |
| β | 105.794 ± 0.007° |
| γ | 90° |
| Cell volume | 1646.8 ± 0.3 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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