Information card for entry 4034658

Structure parameters

• Formula: C8 H5 Cl F3 N O2 S
• Calculated formula: C8 H5 Cl F3 N O2 S
• SMILES: s1c(/C=C/C(=O)OCC(F)(F)F)c(Cl)nc1
• Title of publication: Palladium-Catalyzed Template Directed C-5 Selective Olefination of Thiazoles.
• Authors of publication: Achar, Tapas Kumar; Biswas, Jyoti Prasad; Porey, Sandip; Pal, Tapas; Ramakrishna, Kankanala; Maiti, Siddhartha; Maiti, Debabrata
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 8315 - 8321
• a: 8.2188 ± 0.0005 Å
• b: 19.2559 ± 0.0009 Å
• c: 6.6689 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1055.42 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No