Information card for entry 1516237

Structure parameters

• Chemical name: 3,10-bis(4-methoxyphenyl)12$^6^-thiapentacyclo[11.8.0.0^2,11^.0^4,9^.0^15,20^] henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene-12,12-dione
• Formula: C34 H24 O4 S
• Calculated formula: C34 H24 O4 S
• SMILES: COc1ccc(cc1)c1c2ccccc2c(c2c1c1cc3ccccc3cc1S2(=O)=O)c1ccc(cc1)OC
• Title of publication: Diels-Alder Reaction of 1,3-Diarylbenzo[c]furans with Thiophene S,S-Dioxide/Indenone Derivatives: A Facile Preparation of Substituted Dibenzothiophene S,S-Dioxides and Fluorenones.
• Authors of publication: Nandakumar, Meganathan; Karunakaran, Jayachandran; Mohanakrishnan, Arasambattu K.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 3068 - 3071
• a: 13.7369 ± 0.0005 Å
• b: 13.8077 ± 0.0005 Å
• c: 16.4824 ± 0.0006 Å
• α: 78.442 ± 0.002°
• β: 68.211 ± 0.002°
• γ: 80.216 ± 0.002°
• Cell volume: 2828.35 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No