Information card for entry 1508765

Structure parameters

• Formula: C23 H20 O3 S
• Calculated formula: C23 H20 O3 S
• SMILES: S(=O)(=O)(CC(=C(C(=O)c1ccccc1)\C)\c1ccccc1)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: 9.631 ± 0.007 Å
• b: 10.862 ± 0.007 Å
• c: 18.269 ± 0.012 Å
• α: 94.065 ± 0.014°
• β: 97.194 ± 0.01°
• γ: 90.221 ± 0.012°
• Cell volume: 1891 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.3099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No