Information card for entry 7117767

Structure parameters

• Formula: C31 H25 N O2 S
• Calculated formula: C31 H25 N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1CCc2c(c(c3ccccc3c12)c1ccccc1)c1ccccc1
• Title of publication: Rhodium(iii)-catalyzed oxidative bicyclization of 4-arylbut-3-yn-1-amines with internal alkynes through C-H functionalization.
• Authors of publication: Pi, Rui; Zhou, Ming-Bo; Yang, Yuan; Gao, Cai; Song, Ren-Jie; Li, Jin-Heng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 70
• Pages of publication: 13550 - 13553
• a: 13.1 ± 0.002 Å
• b: 16.35 ± 0.003 Å
• c: 13.048 ± 0.002 Å
• α: 90°
• β: 117.404 ± 0.002°
• γ: 90°
• Cell volume: 2481.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0913
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No