Information card for entry 7134660

Structure parameters

• Formula: C31 H17 Br Cl2 O2
• Calculated formula: C31 H17 Br Cl2 O2
• Title of publication: Carbene-organocatalyzed enantioselective [5+5] annulation of dienols and dienals towards tetrahydroisochromen-1-ones.
• Authors of publication: Xu, Ke; Zhao, Jiayi; Lin, Kejun; Zhu, Tingshun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 57
• Pages of publication: 10602 - 10605
• a: 43.9803 ± 0.0004 Å
• b: 8.1757 ± 0.0001 Å
• c: 14.3605 ± 0.0001 Å
• α: 90°
• β: 105.417 ± 0.001°
• γ: 90°
• Cell volume: 4977.8 ± 0.09 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No