Information card for entry 7151628

Structure parameters

• Formula: C22 H16 N2 O2 S
• Calculated formula: C22 H16 N2 O2 S
• 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: 10.8591 ± 0.0003 Å
• b: 10.0425 ± 0.0003 Å
• c: 17.0542 ± 0.0004 Å
• α: 90°
• β: 100.888 ± 0.003°
• γ: 90°
• Cell volume: 1826.32 ± 0.09 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: 0.0808
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No