Information card for entry 7160105

Structure parameters

• Formula: C51 H40 Cl4 N4 O4 S2
• Calculated formula: C51 H40 Cl4 N4 O4 S2
• Title of publication: A quinine-squaramide catalyzed enantioselective vinylogous Mannich reaction between benzothiazolimines and γ-butenolides for efficient preparation of chiral N-benzothiazole butyrolactones
• Authors of publication: Yu, Jing-Liang; Zhang, Qian-Mao; Cheng, Guo; Tang, Chun-Chun; Yang, Zhen-Yu; Li, Wen-Sheng; Wang, Li-Xin
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 37
• Pages of publication: 7612 - 7617
• a: 15.8968 ± 0.0006 Å
• b: 11.2913 ± 0.0004 Å
• c: 16.5092 ± 0.0006 Å
• α: 90°
• β: 109.741 ± 0.004°
• γ: 90°
• Cell volume: 2789.17 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2295
• Weighted residual factors for all reflections included in the refinement: 0.2561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No