Information card for entry 7152829

Structure parameters

• Formula: C16 H10 Br Cl0 N3 S
• Calculated formula: C16 H10 Br N3 S
• SMILES: Brc1ccc(c2c(c3ccccc3)sc3ncnn23)cc1
• 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: 6.3583 ± 0.001 Å
• b: 11.9472 ± 0.0018 Å
• c: 19.211 ± 0.003 Å
• α: 90°
• β: 91.318 ± 0.002°
• γ: 90°
• Cell volume: 1459 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No