Information card for entry 7157562

Structure parameters

• Formula: C27 H26 F2 N2
• Calculated formula: C27 H26 F2 N2
• SMILES: Fc1ccc(C(c2c([nH]nc2c2ccccc2)CC(C)(C)C)c2ccc(F)cc2)cc1
• Title of publication: Pyrazoles: 'one-pot' synthesis from arenes and carboxylic acids.
• Authors of publication: Kim, Jung Keun; Gong, Ming; Shokova, Elvira A.; Tafeenko, Viktor A.; Kovaleva, Olga V.; Wu, Yangjie; Kovalev, Vladimir V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 29
• Pages of publication: 5625 - 5638
• a: 15.0563 ± 0.0004 Å
• b: 9.004 ± 0.0002 Å
• c: 17.4709 ± 0.0005 Å
• α: 90°
• β: 100.4 ± 0.002°
• γ: 90°
• Cell volume: 2329.57 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No