Information card for entry 4031170

Structure parameters

• Formula: C13 H14 O2 S
• Calculated formula: C13 H14 O2 S
• SMILES: S(/C(=C1\C(=O)OCC1)CC)c1ccccc1
• Title of publication: Selective Thiolative Lactonization of Internal Alkynes Bearing a Hydroxyl Group with Carbon Monoxide and Organic Disulfides Catalyzed by Transition-Metal Complexes.
• Authors of publication: Higashimae, Shinya; Tamai, Taichi; Nomoto, Akihiro; Ogawa, Akiya
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 14
• Pages of publication: 7126 - 7133
• a: 19.5452 ± 0.0004 Å
• b: 6.7915 ± 0.00012 Å
• c: 17.2517 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2290.01 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No