Information card for entry 4034655

Structure parameters

• Formula: C43 H33 Cl2 F2 N7 O2 Pd
• Calculated formula: C43 H33 Cl2 F2 N7 O2 Pd
• SMILES: [Pd]12(N(c3cccc(c3C)c3c(C#N)c(F)ccc3)C(=O)c3[n]2c(C(=O)N1c1cccc(c1C)c1c(C#N)c(F)ccc1)ccc3)[n]1ccc(N(C)C)cc1.ClCCl
• 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: 8.7124 ± 0.0004 Å
• b: 28.1168 ± 0.001 Å
• c: 15.7854 ± 0.0005 Å
• α: 90°
• β: 94.165 ± 0.004°
• γ: 90°
• Cell volume: 3856.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No