Information card for entry 4035642

Structure parameters

• Formula: C22 H18 N2 O2 S2
• Calculated formula: C22 H18 N2 O2 S2
• SMILES: n1(=NS(=O)(=O)c2ccc(C)cc2)sc(c2ccccc2)cc1c1ccccc1
• 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: 17.5225 ± 0.0004 Å
• b: 17.5225 ± 0.0004 Å
• c: 13.2022 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4053.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No