Information card for entry 7200927

Structure parameters

• Common name: 3-(Trifluoromethyl)-1-(4-methoxyphenyl)-5-(4,4,5,5- tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• Chemical name: 3-(Trifluoromethyl)-1-(4-methoxyphenyl)-5-(4,4,5,5- tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• Formula: C17 H20 B F3 N2 O3
• Calculated formula: C17 H20 B F3 N2 O3
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1n(nc(C(F)(F)F)c1)c1ccc(OC)cc1
• Title of publication: Trifluoromethyl-substituted pyridyl- and pyrazolylboronic acids and esters: synthesis and Suzuki‒Miyaura cross-coupling reactions
• Authors of publication: Clapham, Kate M.; Batsanov, Andrei S.; Bryce, Martin R.; Tarbit, Brian
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 2155 - 2161
• a: 12.1172 ± 0.0013 Å
• b: 16.9563 ± 0.0018 Å
• c: 9.5326 ± 0.001 Å
• α: 90°
• β: 113.12 ± 0.02°
• γ: 90°
• Cell volume: 1801.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No