Information card for entry 4026726

Structure parameters

• Formula: C71 H51 N O2 S
• Calculated formula: C71 H51 N O2 S
• SMILES: S(=O)(=O)(N1c2c([C@H]3c4c5c(cccc5)c5c(c4c4c([C@@H]13)cccc4)c1c(c3c(cc4c(c53)cccc4)c3ccccc3)cccc1)cccc2)c1ccc(cc1)C.c1ccccc1.c1ccccc1.c1ccccc1.S(=O)(=O)(N1c2c([C@@H]3c4c5c(cccc5)c5c(c4c4c([C@H]13)cccc4)c1c(c3c(cc4c(c53)cccc4)c3ccccc3)cccc1)cccc2)c1ccc(cc1)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Gold(I)-Catalyzed Polycyclizations of Polyenyne-Type Anilines Based on Hydroamination and Consecutive Hydroarylation Cascade
• Authors of publication: Kimio Hirano; Yusuke Inaba; Kiyosei Takasu; Shinya Oishi; Yoshiji Takemoto; Nobutaka Fujii; Hiroaki Ohno
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9068 - 9080
• a: 10.4988 ± 0.0009 Å
• b: 14.453 ± 0.001 Å
• c: 18.836 ± 0.002 Å
• α: 68.098 ± 0.002°
• β: 74.096 ± 0.002°
• γ: 84.16 ± 0.002°
• Cell volume: 2550.4 ± 0.4 ų
• Cell temperature: 93.1 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 significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.766
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No