Information card for entry 1516236

Structure parameters

• Chemical name: 3,10,14,21-tetrakis(4-methoxyphenyl)pentacyclo[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-decaen-12-one
• Formula: C49 H36 O5
• Calculated formula: C49 H36 O5
• SMILES: COc1ccc(cc1)c1c2C(=O)c3c(c2c(c2c1cccc2)c1ccc(cc1)OC)c(c1ccc(cc1)OC)c1c(c3c2ccc(cc2)OC)cccc1
• 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: 9.772 ± 0.0004 Å
• b: 12.0351 ± 0.0004 Å
• c: 17.3162 ± 0.0006 Å
• α: 90°
• β: 93.947 ± 0.001°
• γ: 90°
• Cell volume: 2031.68 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No