Information card for entry 1554468

Structure parameters

• Formula: C20 H19 N O4 S
• Calculated formula: C20 H19 N O4 S
• SMILES: S(=O)(=O)(N(C)c1oc(=O)cc(c1c1ccccc1)C)c1ccc(cc1)C
• 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: 6.4452 ± 0.0007 Å
• b: 11.7323 ± 0.0011 Å
• c: 12.5163 ± 0.0012 Å
• α: 105.865 ± 0.008°
• β: 90.612 ± 0.008°
• γ: 93.872 ± 0.008°
• Cell volume: 907.9 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No