Information card for entry 1516224

Structure parameters

• Formula: C15 H14 O2 S
• Calculated formula: C15 H14 O2 S
• SMILES: S(/C(=C\C(=O)c1occc1)c1ccccc1)CC
• Title of publication: Regio- and Stereoselective Synthesis of Multisubstituted Olefins and Conjugate Dienes by Using α-Oxo Ketene Dithioacetals as the Building Blocks
• Authors of publication: Jin, Weiwei; Du, Wangming; Yang, Qin; Yu, Haifeng; Chen, Jiping; Yu, Zhengkun
• Journal of publication: Organic Letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4272 - 4275
• a: 10.5132 ± 0.0012 Å
• b: 10.9768 ± 0.0012 Å
• c: 12.1803 ± 0.0014 Å
• α: 106.285 ± 0.002°
• β: 91.85 ± 0.002°
• γ: 90.48 ± 0.002°
• Cell volume: 1348.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1502342
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No