Information card for entry 1502934

Structure parameters

• Formula: C17 H14 O4 S
• Calculated formula: C17 H14 O4 S
• SMILES: c1(ccccc1)C(=O)C(=C\C(=O)c1ccsc1)/C(=O)OCC
• Title of publication: Formation of unsymmetrical 1,4-enediones via a focusing domino strategy: cross-coupling of 1,3-dicarbonyl compounds and methyl ketones or terminal aryl alkenes.
• Authors of publication: Gao, Meng; Yang, Yan; Wu, Yan-Dong; Deng, Cong; Cao, Li-Ping; Meng, Xiang-Gao; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1856 - 1859
• a: 8.2156 ± 0.0008 Å
• b: 17.9778 ± 0.0018 Å
• c: 11.0456 ± 0.0011 Å
• α: 90°
• β: 106.053 ± 0.002°
• γ: 90°
• Cell volume: 1567.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0822
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No