Information card for entry 7130464

Structure parameters

• Chemical name: Compound 3da
• Formula: C47 H50 N2 O4 S
• Calculated formula: C47 H50 N2 O4 S
• SMILES: S(=O)(=O)(N(C1=C(C(c2n(c3c(c12)ccc(c3)C)C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)c1ccccc1OC)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: 10.5422 ± 0.0001 Å
• b: 12.8934 ± 0.0001 Å
• c: 30.3311 ± 0.0004 Å
• α: 90°
• β: 95.105 ± 0.001°
• γ: 90°
• Cell volume: 4106.4 ± 0.07 ų
• Cell temperature: 302.48 ± 0.1 K
• Ambient diffraction temperature: 302.48 ± 0.1 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: 0.0577
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No