Information card for entry 2018932

Structure parameters

• Chemical name: [3-Methyl-4-(4-methylphenyl)-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 O S
• Calculated formula: C26 H18 F3 N3 O S
• Title of publication: Isomorphous methyl- and chloro-substituted small heterocyclic analogues obeying the chlorine‒methyl (Cl‒Me) exchange rule
• Authors of publication: Rajni Swamy, V.; Müller, P.; Srinivasan, N.; Perumal, S.; Krishnakumar, R. V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 412 - 415
• a: 10.0323 ± 0.0004 Å
• b: 10.3715 ± 0.0005 Å
• c: 11.7411 ± 0.0005 Å
• α: 109.211 ± 0.002°
• β: 96.105 ± 0.002°
• γ: 95.676 ± 0.002°
• Cell volume: 1135.37 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes