Information card for entry 1567832

Structure parameters

• Chemical name: HX-5181
• Formula: C112 H132 N8 O4
• Calculated formula: C112 H128 N8 O4
• Title of publication: Phosphine-catalyzed activation of cyclopropenones: a versatile C₃ synthon for (3+2) annulations with unsaturated electrophiles.
• Authors of publication: He, Xin; Ma, Pengchen; Tang, Yuhai; Li, Jing; Shen, Shenyu; Lear, Martin J.; Houk, K. N.; Xu, Silong
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 12769 - 12775
• a: 6.2055 ± 0.0017 Å
• b: 11.319 ± 0.003 Å
• c: 32.886 ± 0.009 Å
• α: 89.884 ± 0.003°
• β: 85.258 ± 0.004°
• γ: 89.848 ± 0.004°
• Cell volume: 2302 ± 1.1 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No