Information card for entry 7112308

Structure parameters

• Formula: C20 H20 O2 S
• Calculated formula: C20 H20 O2 S
• SMILES: S(C1=C(c2ccc(OC)cc2)C(=O)CC1c1ccccc1)CC
• Title of publication: Regio- and stereoselective synthesis of 2-cyclopentenones via a hydrogenolysis-terminated Heck cyclization of β-alkylthio dienones.
• Authors of publication: Liu, Bangyu; Zheng, Gang; Liu, Xiaocui; Xu, Cong; Liu, Jingxin; Wang, Mang
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 22
• Pages of publication: 2201 - 2203
• a: 19.0155 ± 0.0008 Å
• b: 8.21 ± 0.0003 Å
• c: 11.645 ± 0.0005 Å
• α: 90°
• β: 107.291 ± 0.004°
• γ: 90°
• Cell volume: 1735.83 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108916
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No