Information card for entry 1507170

Structure parameters

• Formula: C32 H26 O3 S
• Calculated formula: C32 H26 O3 S
• SMILES: S(=O)(=O)(OCCC1c2cc3ccccc3c(c2c2ccccc12)c1ccccc1)c1ccc(cc1)C
• Title of publication: Ambient schmittel cyclization promoted by chemoselective triazole-gold catalyst.
• Authors of publication: Wang, Qiaoyi; Aparaj, Siddhita; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1334 - 1337
• a: 7.372 ± 0.0007 Å
• b: 13.1046 ± 0.0014 Å
• c: 13.6194 ± 0.0014 Å
• α: 87.929 ± 0.002°
• β: 84.678 ± 0.002°
• γ: 75.454 ± 0.002°
• Cell volume: 1268 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No