Information card for entry 1554469

Structure parameters

• Formula: C33 H26 Cl N O2 S
• Calculated formula: C33 H26 Cl N O2 S
• SMILES: Clc1ccc(c2cc(c(c3N(S(=O)(=O)c4ccc(cc4)C)CCc23)c2ccccc2)c2ccccc2)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: 10.2302 ± 0.0008 Å
• b: 24.9417 ± 0.0018 Å
• c: 10.532 ± 0.0007 Å
• α: 90°
• β: 94.66 ± 0.006°
• γ: 90°
• Cell volume: 2678.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1088
• 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