Information card for entry 1554933

Structure parameters

• Formula: C10 H8 N2 S
• Calculated formula: C10 H8 N2 S
• SMILES: s1c2n(nc(c2)C)c2c1cccc2
• Title of publication: Pd-Catalyzed intramolecular C‒H activation and C‒S formation to synthesize pyrazolo[5,1-b]benzothiazoles without an additional oxidant
• Authors of publication: Peng, Yingyuan; He, Qian; Zhang, Xiaofei; Yang, Chunhao
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3234
• a: 15.971 ± 0.004 Å
• b: 4.2214 ± 0.0011 Å
• c: 13.319 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 898 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No