Information card for entry 7135570

Structure parameters

• Formula: C29 H21 Cl N2 O3
• Calculated formula: C29 H21 Cl 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: 18.3289 ± 0.0009 Å
• b: 17.9535 ± 0.0008 Å
• c: 7.4598 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2454.78 ± 0.19 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No