Information card for entry 2014065

Structure parameters

• Chemical name: 2,3-Bis[(4-methylphenyl)sulfanyl]-4H-1-benzothiopyran-4-one 1,1-dioxide
• Formula: C23 H18 O3 S3
• Calculated formula: C23 H18 O3 S3
• SMILES: S1(=O)(=O)c2ccccc2C(=O)C(=C1Sc1ccc(cc1)C)Sc1ccc(cc1)C
• Title of publication: 2,3-Bis[(4-methylphenyl)sulfanyl]-4<i>H</i>-1-benzothiopyran-4-one 1,1-dioxide forms a framework built from C—H···O, C—H···π(arene) and π‒π interactions
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o350 - o352
• a: 9.6349 ± 0.0003 Å
• b: 22.5791 ± 0.0007 Å
• c: 9.1895 ± 0.0004 Å
• α: 90°
• β: 91.253 ± 0.002°
• γ: 90°
• Cell volume: 1998.67 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0859
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes