Information card for entry 4030145

Structure parameters

• Common name: compound 6
• Formula: C31 H20 F3 N3 O
• Calculated formula: C31 H20 F3 N3 O
• 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: 10.8941 ± 0.0013 Å
• b: 19.949 ± 0.002 Å
• c: 11.7899 ± 0.0014 Å
• α: 90°
• β: 94.385 ± 0.002°
• γ: 90°
• Cell volume: 2554.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No