Information card for entry 4036693

Structure parameters

• Formula: C26 H22 O2 S
• Calculated formula: C26 H22 O2 S
• SMILES: c1(cccc(c1c1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Construction of Substituted Benzenes via Pd-Catalyzed Cross-Coupling/Cyclization Reaction of Vinyl Halides and Terminal Alkynes.
• Authors of publication: Xie, Meihua; Wang, Shengke; Wang, Jun; Fang, Kuang; Liu, Changqing; Zha, Chao; Jia, Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3329 - 3334
• a: 34.459 ± 0.003 Å
• b: 6.7887 ± 0.0007 Å
• c: 18.2939 ± 0.0018 Å
• α: 90°
• β: 93.152 ± 0.002°
• γ: 90°
• Cell volume: 4273.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.151
• 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