Information card for entry 1507856

Structure parameters

• Formula: C28 H23 N O2 S
• Calculated formula: C28 H23 N O2 S
• SMILES: C1Cc2c(CN1S(=O)(=O)c1ccc(cc1)C)cc(c1ccccc21)C#Cc1ccccc1
• Title of publication: Gold-catalyzed cascade reaction of hydroxy enynes for the synthesis of oxanorbornenes and naphthalene derivatives.
• Authors of publication: Song, Xian-Rong; Xia, Xiao-Feng; Song, Qing-Bao; Yang, Fang; Li, Ying-Xiu; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3344 - 3347
• a: 8.568 ± 0.004 Å
• b: 12.935 ± 0.006 Å
• c: 20.357 ± 0.01 Å
• α: 90°
• β: 100.261 ± 0.005°
• γ: 90°
• Cell volume: 2220 ± 1.8 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: 0.071
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No