Information card for entry 7132361

Structure parameters

• Formula: C26 H25 N O3 S
• Calculated formula: C26 H25 N O3 S
• SMILES: S(=O)(=O)(n1c(cc2cc(OC)c3CCCCc3c12)c1ccccc1)c1ccc(cc1)C
• Title of publication: Cascade alkyl migration in 2-alkynylanilines for the synthesis of benzenoid ring multi-functionalized indoles.
• Authors of publication: He, Jiwen; Li, Xiaohua; He, Qiuqin; Fan, Renhua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 60
• Journal issue: 1
• Pages of publication: 71 - 74
• a: 15.5963 ± 0.0005 Å
• b: 8.0239 ± 0.0002 Å
• c: 17.6239 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2205.51 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No