Information card for entry 1554467

Structure parameters

• Formula: C19 H16 N2 O6 S
• Calculated formula: C19 H16 N2 O6 S
• SMILES: S(=O)(=O)(N(c1oc(=O)cc(c1)C)Cc1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Cascade reaction involving Diels–Alder cascade: modular synthesis of amino α-pyrones, indolines and anilines
• Authors of publication: Shen, Yangyong; Wang, Chaorong; Chen, Wei; Cui, Sunliang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 24
• Pages of publication: 3574
• a: 9.7218 ± 0.0008 Å
• b: 7.7915 ± 0.0006 Å
• c: 24.097 ± 0.002 Å
• α: 90°
• β: 99.734 ± 0.008°
• γ: 90°
• Cell volume: 1799 ± 0.3 ų
• Cell temperature: 155.9 K
• Ambient diffraction temperature: 155.9 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: 0.0666
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No