Information card for entry 1567833

Structure parameters

• Chemical name: HX-91
• Formula: C25 H19 N O2
• Calculated formula: C25 H19 N O2
• SMILES: O1C(C(=C(c2ccccc2)C1=O)c1ccccc1)c1c2c(n(c1)C)cccc2
• 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: 32.848 ± 0.015 Å
• b: 32.848 ± 0.015 Å
• c: 10.842 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10131 ± 11 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No