Information card for entry 4028694

Structure parameters

• Formula: C31 H26 Cl N O3 S
• Calculated formula: C31 H26 Cl N O3 S
• Title of publication: Three-Component Cascade Annulation of β-Ketothioamides Promoted by CF3CH2OH: A Regioselective Synthesis of Tetrasubstituted Thiophenes
• Authors of publication: Li-Rong Wen; Tao He; Ming-Chao Lan; Ming Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10617 - 10628
• a: 26.627 ± 0.005 Å
• b: 10.341 ± 0.002 Å
• c: 19.766 ± 0.004 Å
• α: 90°
• β: 105.09 ± 0.03°
• γ: 90°
• Cell volume: 5254.9 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1031
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.283
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No