Information card for entry 7134679

Structure parameters

• Formula: C28 H23 N O3
• Calculated formula: C28 H23 N O3
• Title of publication: HFIP-promoted synthesis of bicyclo[2.1.1]-hexanes through formal [2π+2σ] cycloaddition of bicyclo[1.1.0]butanes with α-cyano chalcones.
• Authors of publication: Hu, Kai; Wu, Haijian; Sun, Manman; Zhang, Jing; Wang, Zhiming; Yang, Jianguo; Zhu, Gangguo; Huang, Guo-Bo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 56
• Pages of publication: 10375 - 10378
• a: 13.893 ± 0.014 Å
• b: 20.91 ± 0.02 Å
• c: 7.841 ± 0.008 Å
• α: 90°
• β: 100.45 ± 0.03°
• γ: 90°
• Cell volume: 2240 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.107
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No