Information card for entry 4035643

Structure parameters

• Formula: C22 H18 N2 O3 S2
• Calculated formula: C22 H18 N2 O3 S2
• SMILES: S(=O)(=O)(N1S(C(=CC(=N1)c1ccccc1)c1ccccc1)=O)c1ccc(C)cc1
• Title of publication: [4 + 1] Cycloaddition Reaction of α,β-Alkynic Hydrazones and KSCN under Transition-Metal-Free Conditions: Synthesis of N-Iminoisothiazolium Ylides.
• Authors of publication: Liu, Bei-Bei; Cao, Wen-Bin; Wang, Fei; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 11118 - 11124
• a: 9.1965 ± 0.0009 Å
• b: 10.8969 ± 0.0011 Å
• c: 20.4802 ± 0.0019 Å
• α: 90°
• β: 98.954 ± 0.01°
• γ: 90°
• Cell volume: 2027.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1509
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.2438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No