Information card for entry 1502192

Structure parameters

• Formula: C23 H20 O4 S
• Calculated formula: C23 H20 O4 S
• SMILES: S(=O)(=O)(C/C(=C\C(=O)c1ccccc1)c1ccc(OC)cc1)c1ccccc1
• Title of publication: Rhenium-catalyzed regio- and stereoselective addition of two carbon units to terminal alkynes via carbon-carbon bond cleavage of β-keto sulfones.
• Authors of publication: Kuninobu, Yoichiro; Matsuzaki, Hironori; Nishi, Mitsumi; Takai, Kazuhiko
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 2959 - 2961
• a: 10.5344 ± 0.0002 Å
• b: 14.9966 ± 0.0003 Å
• c: 24.4556 ± 0.0017 Å
• α: 90°
• β: 96.476 ± 0.007°
• γ: 90°
• Cell volume: 3838.8 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No