Information card for entry 4023942

Structure parameters

• Formula: C24 H22 N2 O4 S2
• Calculated formula: C24 H22 N2 O4 S2
• SMILES: S1CCCSC1=C(C(=O)OCC)c1c2cc(ccc2nc(c1)c1ccc(cc1)N(=O)=O)C
• Title of publication: Ethynyl Ketene-S,S-acetals: The Highly Reactive Electron-Rich Dienophiles and Applications in the Synthesis of 4-Functionalized Quinolines via a One-Pot Three-Component Reaction
• Authors of publication: Yu-Long Zhao; Wei Zhang; Shuang Wang; Qun Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4985 - 4988
• a: 9.616 ± 0.004 Å
• b: 11.27 ± 0.005 Å
• c: 11.587 ± 0.005 Å
• α: 69.052 ± 0.007°
• β: 83.86 ± 0.007°
• γ: 73.52 ± 0.007°
• Cell volume: 1124.5 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No