Information card for entry 7112577

Structure parameters

• Formula: C16 H9 Cl F3 N3 O2
• Calculated formula: C16 H9 Cl F3 N3 O2
• SMILES: Clc1ccc(c2nonc2NC(=O)c2ccc(C(F)(F)F)cc2)cc1
• Title of publication: Biological and computational evaluation of an oxadiazole derivative (MD77) as a new lead for direct STAT3 inhibitors
• Authors of publication: Masciocchi, Daniela; Villa, Stefania; Meneghetti, Fiorella; Pedretti, Alessandro; Barlocco, Daniela; Legnani, Laura; Toma, Lucio; Kwon, Byoung-Mog; Nakano, Shintaro; Asai, Akira; Gelain, Arianna
• Journal of publication: MedChemComm
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 592
• a: 11.115 ± 0.003 Å
• b: 5.008 ± 0.003 Å
• c: 14.112 ± 0.005 Å
• α: 90°
• β: 92.28 ± 0.01°
• γ: 90°
• Cell volume: 784.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.2155
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No