Information card for entry 7152711

Structure parameters

• Formula: C20 H20 F N O2 S
• Calculated formula: C20 H20 F N O2 S
• SMILES: c1(ccc(cc1)F)/C=C/C1=CCCN(C1)S(=O)(=O)c1ccc(cc1)C
• 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: 28.8723 ± 0.0011 Å
• b: 8.1821 ± 0.0003 Å
• c: 17.9935 ± 0.0007 Å
• α: 90°
• β: 124.445 ± 0.001°
• γ: 90°
• Cell volume: 3505.4 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No