Information card for entry 7157981

Structure parameters

• Formula: C3.85 H3.23 N0.15 O0.46 S0.15
• Calculated formula: C3.84615 H3.07692 N0.153846 O0.461538 S0.153846
• Title of publication: Copper(I)-catalyzed [4 + 2] cycloaddition of aza-<i>ortho</i>-quinone methides with bicyclic alkenes.
• Authors of publication: Lei, Lu; Liang, Yu-Feng; Liang, Cui; Qin, Jiang-Ke; Pan, Cheng-Xue; Su, Gui-Fa; Mo, Dong-Liang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 3379 - 3383
• a: 19.956 ± 0.003 Å
• b: 8.6435 ± 0.0012 Å
• c: 24.548 ± 0.003 Å
• α: 90°
• β: 93.934 ± 0.002°
• γ: 90°
• Cell volume: 4224.3 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No