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Information card for entry 7112577
Preview
Coordinates | 7112577.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H9 Cl F3 N3 O2 |
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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 Å3 |
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 |
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