Information card for entry 1508766

Structure parameters

• Formula: C23 H20 O S
• Calculated formula: C23 H20 O S
• SMILES: S(c1ccccc1)/C=C(/c1ccc(cc1)C)CC(=O)c1ccccc1
• Title of publication: Rhenium-Catalyzed Regio- and Stereoselective Synthesis of γ-Thio-α,β-unsaturated Ketones via Insertion of Terminal Alkynes into the C-S Bond.
• Authors of publication: Nishi, Mitsumi; Kuninobu, Yoichiro; Takai, Kazuhiko
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 6116 - 6118
• a: 10.866 ± 0.01 Å
• b: 17.721 ± 0.014 Å
• c: 11.11 ± 0.01 Å
• α: 90°
• β: 119.15 ± 0.012°
• γ: 90°
• Cell volume: 1868 ± 3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No