Information card for entry 7130462

Structure parameters

• Chemical name: Compound 3ac
• Formula: C40 H44 N2 O3 S
• Calculated formula: C40 H44 N2 O3 S
• SMILES: S(=O)(=O)(N(C1=C(C(c2n(c3ccccc3c12)C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)Cc1ccccc1)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: 15.3974 ± 0.0008 Å
• b: 11.039 ± 0.0005 Å
• c: 21.288 ± 0.0011 Å
• α: 90°
• β: 99.266 ± 0.006°
• γ: 90°
• Cell volume: 3571.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1502
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No