Information card for entry 7135569

Structure parameters

• Formula: C29 H19 F3 N2 O3
• Calculated formula: C29 H19 F3 N2 O3
• Title of publication: Copper-catalysed decarboxylative alkynylation-cyclization reaction of propargylic cyclic carbonates with nitrile imines to access tetrasubstituted pyrazoles.
• Authors of publication: Yu, Xiaowen; Li, Jinxia; Duan, Jiongjiong; Fan, Feifei; Xie, Huanping; Huang, Yanfan; Shi, Shukui; Kong, Weiguang; Li, Ting
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2026
• Journal volume: 62
• Journal issue: 24
• Pages of publication: 6600 - 6603
• a: 7.7488 ± 0.0001 Å
• b: 8.7541 ± 0.0002 Å
• c: 36.3995 ± 0.0007 Å
• α: 90°
• β: 95.663 ± 0.002°
• γ: 90°
• Cell volume: 2457.06 ± 0.08 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.146
• Residual factor for significantly intense reflections: 0.1414
• Weighted residual factors for significantly intense reflections: 0.2746
• Weighted residual factors for all reflections included in the refinement: 0.276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No