Information card for entry 1502341

Structure parameters

• Formula: C12 H13 N O3 S
• Calculated formula: C12 H13 N O3 S
• SMILES: S(C(=C\C(=O)C)\c1cc(N(=O)=O)ccc1)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: 7.7751 ± 0.0006 Å
• b: 10.3561 ± 0.0008 Å
• c: 30.771 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2477.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No