Information card for entry 4024758

Structure parameters

• Formula: C23 H21 N O2 S
• Calculated formula: C23 H21 N O2 S
• SMILES: c12ccccc1C=CC(c1ccc(C)cc1)N2S(=O)(=O)c1ccc(C)cc1
• Title of publication: Gold-Catalyzed Intramolecular Allylic Amination of 2-Tosylaminophenylprop-1-en-3-ols. A Concise Synthesis of (\±)-Angustureine
• Authors of publication: Prasath Kothandaraman; Shi Jia Foo; Philip Wai Hong Chan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5947 - 5952
• a: 7.9822 ± 0.0002 Å
• b: 9.4838 ± 0.0003 Å
• c: 13.0884 ± 0.0004 Å
• α: 99.166 ± 0.001°
• β: 105.255 ± 0.002°
• γ: 91.979 ± 0.001°
• Cell volume: 940.65 ± 0.05 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No