Information card for entry 1550778

Structure parameters

• Chemical name: (E)-4-(4-(4-fluorophenyl)-2-(phenyldiazenyl)thiazol-5-yl)pyridin-2-amine
• Formula: C20 H14 F N5 S
• Calculated formula: C20 H14 F N5 S
• SMILES: Fc1ccc(c2nc(/N=N/c3ccccc3)sc2c2cc(ncc2)N)cc1
• Title of publication: 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
• Authors of publication: Schehr, Miriam; Ianes, Chiara; Weisner, Jörn; Heintze, Linda; Müller, Matthias P; Pichlo, Christian; Charl, Julia; Brunstein, Elena; Ewert, Julia; Lehr, Marc; Baumann, Ulrich; Rauh, Daniel; Knippschild, Uwe; Peifer, Christian; Herges, Rainer
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2019
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1398 - 1407
• a: 10.0319 ± 0.0006 Å
• b: 8.6937 ± 0.0006 Å
• c: 20.5271 ± 0.001 Å
• α: 90°
• β: 95.512 ± 0.004°
• γ: 90°
• Cell volume: 1781.98 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No