Information card for entry 7152713

Structure parameters

• Formula: C26 H23 Br2 N O2 S
• Calculated formula: C26 H23 Br2 N O2 S
• 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: 14.6259 ± 0.0002 Å
• b: 8.4133 ± 0.0002 Å
• c: 18.8218 ± 0.0003 Å
• α: 90°
• β: 94.804 ± 0.001°
• γ: 90°
• Cell volume: 2307.93 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0614
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No