Information card for entry 1502480

Structure parameters

• Formula: C18 H14 N2 S
• Calculated formula: C18 H14 N2 S
• SMILES: c1ccccc1c1cn2c(n1)sc(c2C)c1ccccc1
• Title of publication: Ligand-free copper-catalyzed regioselective C-2 arylation of imidazo[2,1-b]thiazoles.
• Authors of publication: Huang, Guoli; Sun, Hongsheng; Qiu, Xiaojie; Jin, Can; Lin, Chen; Shen, Yingzhong; Jiang, Juli; Wang, Leyong
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5224 - 5227
• a: 7.4161 ± 0.0011 Å
• b: 13.563 ± 0.002 Å
• c: 29.24 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2941.1 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No