Information card for entry 7132364

Structure parameters

• Formula: C27 H35 Cl2 N O3 S
• Calculated formula: C27 H35 Cl2 N O3 S
• SMILES: S(=O)(=O)(c1c([nH]c2c1cc(OC)c1CCCCc21)C(C)(C)C)c1c(cc(cc1C)C)C.ClCCl
• 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: 10.5744 ± 0.001 Å
• b: 11.146 ± 0.001 Å
• c: 23.328 ± 0.002 Å
• α: 90°
• β: 99.659 ± 0.004°
• γ: 90°
• Cell volume: 2710.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No