Information card for entry 1542317

Structure parameters

• Formula: C18 H18 Cl N O S
• Calculated formula: C18 H18 Cl N O S
• SMILES: Clc1ccc(cc1)C(=O)C(=C\N(C)C)\Sc1ccc(cc1)C
• Title of publication: KIO3-Catalyzed Aerobic Cross-Coupling Reactions of Enaminones and Thiophenols: Synthesis of Polyfunctionalized Alkenes by Metal-Free C-H Sulfenylation.
• Authors of publication: Wan, Jie-Ping; Zhong, Shanshan; Xie, Lili; Cao, Xiaoji; Liu, Yunyun; Wei, Li
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 584 - 587
• a: 6.3258 ± 0.0013 Å
• b: 8.2673 ± 0.0017 Å
• c: 16.726 ± 0.003 Å
• α: 78.52 ± 0.03°
• β: 85.68 ± 0.03°
• γ: 79.53 ± 0.03°
• Cell volume: 842.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No