Information card for entry 7219284

Structure parameters

• Formula: C20 H20 N O2 S
• Calculated formula: C20 H20 N O2 S
• SMILES: c1(ccccc1)/N=C(C(C(=O)c1ccc(C)cc1)C(=O)C)/SCC
• Title of publication: Vilsmeier Cyclization of α-Acetyl-α-aroyl Ketene-N, S-Acetals: Direct and Efficient Synthesis of Halogenated Pyridin-2(1H)-ones
• Authors of publication: yu, haifeng; zhang, yongmei; li, tiechun; liao, peiqiu; diao, quanping; xin, guang; meng, qingling; hou, dongyan
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.3829 ± 0.0015 Å
• b: 9.306 ± 0.0011 Å
• c: 17.3055 ± 0.0019 Å
• α: 90°
• β: 99.181 ± 0.008°
• γ: 90°
• Cell volume: 1809.7 ± 0.4 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: 0.1016
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No