Information card for entry 7130465

Structure parameters

• Chemical name: Compound 3ia
• Formula: C46 H47 Br N2 O4 S
• Calculated formula: C46 H47 Br N2 O4 S
• SMILES: Brc1ccc2c(n(C)c3c2C(=C(C3c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c2ccccc2)N(S(=O)(=O)c2ccc(cc2)C)c2ccccc2OC)c1
• 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: 10.5596 ± 0.0001 Å
• b: 12.8691 ± 0.0001 Å
• c: 30.3703 ± 0.0003 Å
• α: 90°
• β: 96.17 ± 0.001°
• γ: 90°
• Cell volume: 4103.19 ± 0.07 ų
• Cell temperature: 303.78 ± 0.1 K
• Ambient diffraction temperature: 303.78 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No