Information card for entry 7155855

Structure parameters

• Formula: C25 H23 N O S
• Calculated formula: C25 H23 N O S
• SMILES: s1c2ccccc2c(c1c1ccccc1)c1ccccc1NC(=O)C(C)(C)C
• Title of publication: Visible-light-induced tandem cyclization of 2-alkynylanilines with disulfides: A convenient method for accessing benzothiophenes under transition-metal-free and photocatalyst-free conditions
• Authors of publication: Xie, Xiaoyu; Li, Pinhua; Shi, Qing; Wang, Lei
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.19 ± 0.002 Å
• b: 15.31 ± 0.003 Å
• c: 13.623 ± 0.003 Å
• α: 90°
• β: 97.81 ± 0.03°
• γ: 90°
• Cell volume: 2105.6 ± 0.8 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 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: 0.1056
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No