Information card for entry 1502343

Structure parameters

• Formula: C19 H13 Cl O S
• Calculated formula: C19 H13 Cl O S
• SMILES: Clc1ccc(C(=C\C(=O)c2sccc2)/c2ccccc2)cc1
• 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: 13.017 ± 0.0011 Å
• b: 9.1064 ± 0.0008 Å
• c: 13.6673 ± 0.0011 Å
• α: 90°
• β: 105.084 ± 0.001°
• γ: 90°
• Cell volume: 1564.3 ± 0.2 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No