Information card for entry 4032403

Structure parameters

• Formula: C21 H14 N2 S
• Calculated formula: C21 H14 N2 S
• SMILES: s1c2nc3ccccc3n2c(c2ccccc2)c1c1ccccc1
• Title of publication: Copper- and Palladium-Catalyzed Cross-Coupling Reactions for the Synthesis of N-Fused Benzo[4,5]imidazo[2,1-b]thiazole Derivatives via Substituted trans-1,2-Diiodoalkenes, 1H-Benzo[d]imidazole-2-thiols, and Halobenzenes.
• Authors of publication: Shen, Guodong; Yang, Bingchuan; Huang, Xianqiang; Hou, Yaxin; Gao, Huan; Cui, Jichun; Cui, Chuansheng; Zhang, Tongxin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3798 - 3805
• a: 6.1447 ± 0.0009 Å
• b: 15.0655 ± 0.0019 Å
• c: 17.331 ± 0.002 Å
• α: 90°
• β: 97.341 ± 0.011°
• γ: 90°
• Cell volume: 1591.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1545
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No