Information card for entry 4022919

Structure parameters

• Formula: C14 H12 O2 S2
• Calculated formula: C14 H12 O2 S2
• SMILES: S1/C(=C/2C(=O)OC(c3ccccc3)C=C2)SCC1
• Title of publication: A Divergent Synthesis of Functionalized Unsaturated δ-Lactones from α-Alkenoyl-α-carboxyl Ketene Dithioacetals
• Authors of publication: Jun Liu; Mang Wang; Bing Li; Qun Liu; Yulong Zhao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4401 - 4405
• a: 8.379 ± 0.005 Å
• b: 17.493 ± 0.005 Å
• c: 17.621 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2582.8 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No