Information card for entry 7113086

Structure parameters

• Common name: avs-0288
• Formula: C16 H10 Cl F3 N4 O2
• Calculated formula: C16 H10 Cl F3 N4 O2
• SMILES: Clc1ccc(c2nonc2NC(=O)Nc2ccc(cc2)C(F)(F)F)cc1
• Title of publication: Synthesis, modeling, and crystallographic study of 3,4-disubstituted-1,2,5-oxadiazoles and evaluation of their ability to decrease STAT3 activity
• Authors of publication: Shin, Dae-Seop; Masciocchi, Daniela; Gelain, Arianna; Villa, Stefania; Barlocco, Daniela; Meneghetti, Fiorella; Pedretti, Alessandro; Han, Young-Min; Han, Dong Cho; Kwon, Byoung-Mog; Legnani, Laura; Toma, Lucio
• Journal of publication: MedChemComm
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 156
• a: 9.064 ± 0.003 Å
• b: 14.5 ± 0.003 Å
• c: 12.384 ± 0.003 Å
• α: 90°
• β: 99.57 ± 0.01°
• γ: 90°
• Cell volume: 1605 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1771
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No