Information card for entry 7161120

Structure parameters

• Formula: C22 H18 Cl2 N3 S
• Calculated formula: C22 H18 Cl2 N3 S
• Title of publication: Synthesis of 2-aminobenzothiazole substituted indole via DBU catalyzed addition of indole and benzothiazolimine
• Authors of publication: Song, Xiangjia; Wang, Ya-Xiong; Geng, Xin-Sheng; Zhang, Jing-Jing; Yang, Yu; Zhang, Minmin; Yu, Hongfeng; Zhao, Ningning
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 8.5113 ± 0.0009 Å
• b: 22.4784 ± 0.0019 Å
• c: 10.1545 ± 0.0009 Å
• α: 90°
• β: 99.787 ± 0.009°
• γ: 90°
• Cell volume: 1914.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1057
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No