Information card for entry 7134667

Structure parameters

• Formula: C62 H58 N2 O16
• Calculated formula: C62 H58 N2 O16
• 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: 22.0372 ± 0.0003 Å
• b: 9.6693 ± 0.0001 Å
• c: 26.7286 ± 0.0004 Å
• α: 90°
• β: 110.983 ± 0.002°
• γ: 90°
• Cell volume: 5317.76 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No