Information card for entry 7153872

Structure parameters

• Formula: C17 H11 N3 O2 S
• Calculated formula: C17 H11 N3 O2 S
• SMILES: s1c2nc(c3ccccc3)c(n2cc1)c1ccc(N(=O)=O)cc1
• Title of publication: Palladium-catalyzed microwave-assisted direct arylation of imidazo[2,1-b]thiazoles with aryl bromides: synthesis and mechanistic study.
• Authors of publication: Zhu, Yi-Shuo; Shi, Benyi; Fang, Ran; Wang, Xiaoxuan; Jing, Huanwang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 30
• Pages of publication: 5773 - 5780
• a: 18.3921 ± 0.0007 Å
• b: 18.3921 ± 0.0007 Å
• c: 23.2883 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6822.3 ± 0.6 ų
• Cell temperature: 296.24 ± 0.11 K
• Ambient diffraction temperature: 296.24 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No