Information card for entry 7248095

Structure parameters

• Chemical name: 3-(4-chlorophenyl)-2-((4-fluorophenyl)selanyl)benzo[4,5] imidazo[2,1-b]thiazole
• Formula: C21 H12 Cl F N2 S Se
• Calculated formula: C21 H12 Cl F N2 S Se
• SMILES: [Se](c1ccc(F)cc1)c1sc2n(c1c1ccc(Cl)cc1)c1c(n2)cccc1
• Title of publication: C(sp2)–H selenylation of substituted benzo[4,5]imidazo[2,1-b]thiazoles using phenyliodine(iii)bis(trifluoroacetate) as a mediator
• Authors of publication: Ghosh, Prasanjit; Chhetri, Gautam; Mandal, Anirban; Chen, Yu; Hersh, William H.; Das, Sajal
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 4462 - 4470
• a: 9.2475 ± 0.0173 Å
• b: 9.9092 ± 0.0187 Å
• c: 11.8955 ± 0.0222 Å
• α: 70.528 ± 0.022°
• β: 67.961 ± 0.021°
• γ: 73.477 ± 0.023°
• Cell volume: 937 ± 3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No