Information card for entry 2018933

Structure parameters

• Chemical name: [4-(4-Chlorophenyl)-3-methyl-1-phenyl-6-trifluoromethyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl](thiophen-2-yl)methanone
• Formula: C25 H15 Cl F3 N3 O S
• Calculated formula: C25 H15 Cl F3 N3 O S
• SMILES: Clc1ccc(c2c3c(nn(c3nc(c2C(=O)c2sccc2)C(F)(F)F)c2ccccc2)C)cc1
• 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: 10.0018 ± 0.0007 Å
• b: 10.3503 ± 0.0008 Å
• c: 11.6309 ± 0.001 Å
• α: 108.607 ± 0.004°
• β: 95.295 ± 0.004°
• γ: 95.628 ± 0.004°
• Cell volume: 1125.82 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes