Information card for entry 7152710

Structure parameters

• Formula: C20 H21 N O2 S
• Calculated formula: C20 H21 N O2 S
• SMILES: C#CCN(CC/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1
• Title of publication: Study of substrate dependence on the chemoselectivity of the gold-catalysed cycloisomerisation of aryl substituted 1,7-enynes.
• Authors of publication: Huang, Chuhui; Kothandaraman, Prasath; Koh, Bing Qin; Chan, Philip Wai Hong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 45
• Pages of publication: 9067 - 9078
• a: 8.6482 ± 0.0003 Å
• b: 9.8196 ± 0.0004 Å
• c: 11.8305 ± 0.0005 Å
• α: 76.306 ± 0.002°
• β: 82.629 ± 0.002°
• γ: 65.289 ± 0.002°
• Cell volume: 886.24 ± 0.06 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No