Information card for entry 7132365

Structure parameters

• Formula: C27 H27 N O3 S
• Calculated formula: C27 H27 N O3 S
• SMILES: S(=O)(=O)(n1c(cc2cc(OC)c3CCCC(c3c12)C)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: 9.2045 ± 0.0006 Å
• b: 10.3746 ± 0.0007 Å
• c: 12.3389 ± 0.0008 Å
• α: 105.482 ± 0.002°
• β: 102.087 ± 0.002°
• γ: 92.734 ± 0.002°
• Cell volume: 1103.62 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No