Information card for entry 7151629

Structure parameters

• Formula: C26 H18 N2 O2 S
• Calculated formula: C26 H18 N2 O2 S
• SMILES: n1(c(cc2cc(ccc12)C#N)Cc1cc2ccccc2cc1)S(=O)(=O)c1ccccc1
• Title of publication: Synthesis of novel PPARα/γ dual agonists as potential drugs for the treatment of the metabolic syndrome and diabetes type II designed using a new de novo design program PROTOBUILD.
• Authors of publication: Bhurruth-Alcor, Yushma; Røst, Therese; Jorgensen, Michael R.; Kontogiorgis, Christos; Skorve, Jon; Cooper, Robert G.; Sheridan, Joseph M.; Hamilton, William D. O.; Heal, Jonathan R.; Berge, Rolf K.; Miller, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1169 - 1188
• a: 18.0309 ± 0.0004 Å
• b: 5.88641 ± 0.00015 Å
• c: 19.522 ± 0.0004 Å
• α: 90°
• β: 98.636 ± 0.002°
• γ: 90°
• Cell volume: 2048.52 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 1.54248 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No