Information card for entry 1571965

Structure parameters

• Chemical name: CXQ-220602-2
• Formula: C21 H18 Br F7 N2
• Calculated formula: C21 H18 Br F7 N2
• SMILES: Brc1ccc(c2n3c4N(CCC3)CCCCc4c2C(=C(F)\C(F)(F)C(F)(F)F)\F)cc1
• Title of publication: Chemo-, regio-, and stereoselective tetrafunctionalization of fluoroalkynes enables divergent synthesis of 5-7-membered azacycles.
• Authors of publication: Chen, Jia-Wei; Ji, Wen-Jun; Huang, Xue-Ying; Ge, Danhua; Shen, Zhi-Liang; Guo, Kai; Chu, Xue-Qiang
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 30
• Pages of publication: 12026 - 12035
• a: 9.0199 ± 0.0004 Å
• b: 9.6664 ± 0.0005 Å
• c: 12.1317 ± 0.0005 Å
• α: 80.233 ± 0.004°
• β: 78.91 ± 0.004°
• γ: 79.201 ± 0.004°
• Cell volume: 1009.79 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No