Information card for entry 7159625

Structure parameters

• Formula: C19 H18 N2 O3 S
• Calculated formula: C19 H18 N2 O3 S
• SMILES: S1C(=N\C(=O)c2ccccc2)/N(OCc2ccccc2)C(=O)CC1C
• Title of publication: Lewis base-catalyzed cascade [4 + 2]-annulation reaction of <i>N</i>-alkoxy acrylamides and acyl isothiocyanates: facile access to 2-imino-1,3-thiazinone derivatives.
• Authors of publication: Wang, Zhaoxue; Tian, Ge; Shi, Yuying; Liu, Wanxing; Xu, Xiangdong; Li, Xiaojing; Wu, Lingang; Xie, Lei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 46
• Pages of publication: 9200 - 9209
• a: 32.264 ± 0.003 Å
• b: 6.0091 ± 0.0005 Å
• c: 19.0987 ± 0.0017 Å
• α: 90°
• β: 110.389 ± 0.001°
• γ: 90°
• Cell volume: 3470.8 ± 0.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No