Information card for entry 4106868

Structure parameters

• Formula: C39 H41 N O4 S
• Calculated formula: C39 H41 N O4 S
• SMILES: [C@@H]1(C(=C2[C@@]([C@@H]([C@H]2CN1S(=O)(=O)c1ccc(C)cc1)c1ccccc1)(c1ccccc1)OC(=O)c1ccccc1)CC)CC(C)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: 8.727 ± 0.0004 Å
• b: 12.2836 ± 0.0005 Å
• c: 31.8909 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3418.7 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No