Information card for entry 7158456

Structure parameters

• Formula: C25 H23 F3 N O3.5 S2
• Calculated formula: C25 H23 F3 N O3.5 S2
• Title of publication: Microwave-assisted palladium catalysed C-H acylation with aldehydes: synthesis and diversification of 3-acylthiophenes.
• Authors of publication: Santiago, Carlos; Jiménez-Aberasturi, Xabier; Leicea, Eztizen; Lete, Marta G.; Sotomayor, Nuria; Lete, Esther
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 4
• Pages of publication: 852 - 861
• a: 9.1139 ± 0.001 Å
• b: 11.7059 ± 0.0012 Å
• c: 12.6851 ± 0.0014 Å
• α: 109.356 ± 0.009°
• β: 100.318 ± 0.009°
• γ: 106.611 ± 0.009°
• Cell volume: 1166.1 ± 0.3 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No