Information card for entry 7152712

Structure parameters

• Formula: C26 H25 N O2 S
• Calculated formula: C26 H25 N O2 S
• SMILES: C1CC(=C(c2ccccc2)c2ccccc2)C(=C)CN1S(=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: 8.154 ± 0.0003 Å
• b: 11.686 ± 0.0005 Å
• c: 22.9788 ± 0.001 Å
• α: 90°
• β: 94.734 ± 0.003°
• γ: 90°
• Cell volume: 2182.13 ± 0.16 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No