Information card for entry 4106873

Structure parameters

• Formula: C38 H39 N O4 S
• Calculated formula: C38 H39 N O4 S
• SMILES: [C@H]1(C(C)C)C(CC)=C2[C@H](CN1S(=O)(=O)c1ccc(C)cc1)[C@H](c1ccccc1)[C@]2(c1ccccc1)OC(=O)c1ccccc1
• 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: 9.1954 ± 0.0003 Å
• b: 11.0169 ± 0.0004 Å
• c: 31.9995 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3241.7 ± 0.2 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: 0.0866
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No