Information card for entry 7154588

Structure parameters

• Formula: C33 H32 N O5 S2
• Calculated formula: C33 H28 N O5 S2
• SMILES: S(=O)(=O)(C(=C(C#Cc1ccccc1)\c1ccccc1)\CC(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(cc1)C
• Title of publication: Silver-catalyzed cascade reaction of tosylmethyl isocyanide (TosMIC) with propargylic alcohols to (E)-vinyl sulfones: dual roles of TosMIC.
• Authors of publication: Bounar, Haniya; Liu, Zhenhua; Zhang, Lin; Guan, Xiaoxue; Yang, Zonglian; Liao, Peiqiu; Bi, Xihe; Li, Xingqi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 32
• Pages of publication: 8723 - 8728
• a: 15.407 ± 0.0007 Å
• b: 17.9 ± 0.0009 Å
• c: 22.8419 ± 0.0011 Å
• α: 95.841 ± 0.001°
• β: 109.235 ± 0.001°
• γ: 99.182 ± 0.001°
• Cell volume: 5790.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1198
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No