Information card for entry 7152828

Structure parameters

• Formula: C12 H11 N3 O S
• Calculated formula: C12 H11 N3 O S
• SMILES: s1c(c(n2c1ncn2)C)c1cc(OC)ccc1
• Title of publication: Cu-catalyzed direct C-H bond functionalization: a regioselective protocol to 5-aryl thiazolo[3,2-b]-1,2,4-triazoles.
• Authors of publication: Xie, Zengyang; Zhu, Xiaojun; Guan, Yangfan; Zhu, Dunru; Hu, Hongwen; Lin, Chen; Pan, Yi; Jiang, Juli; Wang, Leyong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1390 - 1398
• a: 7.0809 ± 0.0007 Å
• b: 7.6178 ± 0.0008 Å
• c: 21.146 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1140.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No