Information card for entry 2239871

Structure parameters

• Chemical name: [4-(2-Methoxyphenyl)-3-methyl-1-phenyl-6-trifluoromethyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl](thiophen-2-yl)methanone
• Formula: C26 H18 F3 N3 O2 S
• Calculated formula: C26 H18 F3 N3 O2 S
• Title of publication: Crystal structure of [4-(2-methoxyphenyl)-3-methyl-1-phenyl-6-trifluoromethyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl](thiophen-2-yl)methanone
• Authors of publication: Rajni Swamy, V.; Gunasekaran, P.; Krishnakumar, R. V.; Srinivasan, N.; Müller, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o974 - o975
• a: 18.9343 ± 0.0011 Å
• b: 11.6347 ± 0.0006 Å
• c: 20.98 ± 0.0012 Å
• α: 90°
• β: 92.511 ± 0.002°
• γ: 90°
• Cell volume: 4617.3 ± 0.4 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes