Information card for entry 4024757

Structure parameters

• Formula: C23 H21 N O2 S
• Calculated formula: C23 H21 N O2 S
• SMILES: c1c(C)ccc2c1N(CC=C2c1ccccc1)S(=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: 12.8641 ± 0.0004 Å
• b: 12.2243 ± 0.0004 Å
• c: 12.2883 ± 0.0004 Å
• α: 90°
• β: 92.66 ± 0.002°
• γ: 90°
• Cell volume: 1930.31 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No