Information card for entry 4030146

Structure parameters

• Common name: compound 3
• Formula: C29 H22 F3 N3 O
• Calculated formula: C29 H22 F3 N3 O
• SMILES: c1(c(c(nc2c1c(C)nn2c1ccccc1)C(F)(F)F)C(=O)c1ccccc1)c1cc(ccc1)CC
• Title of publication: Axial chirality of 4-arylpyrazolo[3,4-b]pyridines. Conformational analysis and absolute configuration.
• Authors of publication: Gunasekaran, Pethaiah; Perumal, Subbu; Menéndez, J Carlos; Mancinelli, Michele; Ranieri, Silvia; Mazzanti, Andrea
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 11039 - 11050
• a: 8.659 ± 0.003 Å
• b: 10.157 ± 0.004 Å
• c: 14.308 ± 0.005 Å
• α: 97.338 ± 0.004°
• β: 94.911 ± 0.004°
• γ: 107.3 ± 0.004°
• Cell volume: 1181.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No