Information card for entry 2103780

Structure parameters

• 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 ų
• 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