Information card for entry 4106867

Structure parameters

• Formula: C22 H27 N O3 S
• Calculated formula: C22 H27 N O3 S
• SMILES: CC(C)[C@@H]([C@](CC)(C#Cc1ccccc1)O)NS(=O)(=O)c1ccc(C)cc1
• 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: 9.5737 ± 0.0003 Å
• b: 12.7735 ± 0.0004 Å
• c: 16.7885 ± 0.0005 Å
• α: 90°
• β: 90.134 ± 0.001°
• γ: 90°
• Cell volume: 2053.05 ± 0.11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No