Information card for entry 2103779

Structure parameters

• Chemical name: benzoylmethyl 4-chlorophenyl sulfone
• Formula: C14 H11 Cl O3 S
• Calculated formula: C14 H11 Cl O3 S
• SMILES: S(=O)(=O)(CC(=O)c1ccccc1)c1ccc(Cl)cc1
• 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: 13.469 ± 0.001 Å
• b: 7.458 ± 0.0001 Å
• c: 26.656 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2677.6 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No