Information card for entry 7130463

Structure parameters

• Chemical name: Compound 3fa
• Formula: C46 H47 F N2 O4 S
• Calculated formula: C46 H47 F N2 O4 S
• SMILES: S(=O)(=O)(N(c1c(OC)cccc1)C1=C(c2ccccc2)C(c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c2n(C)c3c(c12)cc(F)cc3)c1ccc(cc1)C
• Title of publication: Iron(III)-catalyzed tandem annulation of indolyl-substituted <i>p</i>-quinone methides with ynamides for the synthesis of cyclopenta[<i>b</i>]indoles.
• Authors of publication: Yu, Ke-Yin; Ge, Xiao-Min; Fan, Yi-Jun; Liu, Xiao-Tao; Yang, Xue; Yang, Yu-Han; Zhao, Xian-He; An, Xian-Tao; Fan, Chun-An
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 62
• Pages of publication: 8710 - 8713
• a: 12.2295 ± 0.001 Å
• b: 12.9142 ± 0.001 Å
• c: 14.2096 ± 0.0012 Å
• α: 95.174 ± 0.007°
• β: 99.059 ± 0.007°
• γ: 113.378 ± 0.008°
• Cell volume: 2005.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No