Information card for entry 1563270

Structure parameters

• Formula: C64 H78 N2 O6 S2
• Calculated formula: C64 H78 N2 O6 S2
• SMILES: C12=C(C(=O)N(C1=c1ccc(=C3C(=O)c4ccccc4C3=O)s1)C[C@@H](CCCCCC)CCCCCCCC)C(=c1ccc(=C3C(=O)c4ccccc4C3=O)s1)N(C2=O)C[C@H](CCCCCC)CCCCCCCC
• Title of publication: High-Yield and Sustainable Synthesis of Quinoidal Compounds Assisted by Keto-Enol Tautomerism
• Authors of publication: Wang, Cheng; Li, Rongjin; Dang, Yanfeng; Wei, Haipeng; Jiang, Yu; Zhao, Xuxia; Geng, Yanhou; Yao, Jiarong; Deng, Yunfeng; Du, Tian; Li, Riqing
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 19.8786 ± 0.0011 Å
• b: 5.1836 ± 0.0003 Å
• c: 27.5685 ± 0.0017 Å
• α: 90°
• β: 90.923 ± 0.004°
• γ: 90°
• Cell volume: 2840.4 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 5
• 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: 0.1385
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.2388
• Weighted residual factors for all reflections included in the refinement: 0.2707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No