Information card for entry 4022624

Structure parameters

• Formula: C17 H16 O2 S
• Calculated formula: C17 H16 O2 S
• SMILES: S(=O)(=O)(C1=C(c2ccccc2C1C)C)c1ccccc1
• Title of publication: Au-Catalyzed Reaction of Propargylic Sulfides and Dithioacetals
• Authors of publication: Lingling Peng; Xiu Zhang; Shiwei Zhang; Jianbo Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1192 - 1197
• a: 7.7717 ± 0.0016 Å
• b: 9.131 ± 0.0018 Å
• c: 11.152 ± 0.002 Å
• α: 104.5 ± 0.03°
• β: 106.54 ± 0.03°
• γ: 96.84 ± 0.03°
• Cell volume: 718.8 ± 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: 0.0755
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No