Information card for entry 4106865

Structure parameters

• Formula: C26 H31 N O2 S
• Calculated formula: C26 H31 N O2 S
• SMILES: c1(c(CC)c(CC(C)C)n(CC=C)c1c1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Gold-Catalyzed Tandem 1,3-Migration/[2 + 2] Cycloaddition of 1,7-Enyne Benzoates to Azabicyclo[4.2.0]oct-5-enes
• Authors of publication: Weidong Rao; Dewi Susanti; Philip Wai Hong Chan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15248 - 15251
• a: 15.2125 ± 0.0011 Å
• b: 10.3075 ± 0.0007 Å
• c: 16.0267 ± 0.0011 Å
• α: 90°
• β: 112.207 ± 0.003°
• γ: 90°
• Cell volume: 2326.6 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No