Information card for entry 7157563

Structure parameters

• Formula: C70 H74 Cl4 F4 N4 O5
• Calculated formula: C70 H74 Cl4 F4 N4 O5
• 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: 13.0983 ± 0.0004 Å
• b: 14.8761 ± 0.0004 Å
• c: 16.8995 ± 0.0005 Å
• α: 89.435 ± 0.002°
• β: 81.488 ± 0.003°
• γ: 87.41 ± 0.003°
• Cell volume: 3253.28 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 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: 0.1524
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No