Information card for entry 7132362

Structure parameters

• Formula: C25 H23 N O3 S
• Calculated formula: C25 H23 N O3 S
• SMILES: S(=O)(=O)(n1c(cc2c(OC)c3CCCc3cc12)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: 17.6632 ± 0.0006 Å
• b: 6.9882 ± 0.0002 Å
• c: 18.3317 ± 0.0006 Å
• α: 90°
• β: 116.15 ± 0.001°
• γ: 90°
• Cell volume: 2031.15 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No