Information card for entry 7132580

Structure parameters

• Formula: C19 H17 N3 S
• Calculated formula: C19 H17 N3 S
• SMILES: S(c1ccccc1)c1cc2c(n(c(n3nccc3)c2C)C)cc1
• Title of publication: Iodine-dependent oxidative regioselective aminochalcogenation of indolines.
• Authors of publication: Zhang, Xiaoxiang; Liu, Chenrui; Wei, Wanxing; Zhang, Zhuan; Liang, Taoyuan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 9
• Pages of publication: 1152 - 1155
• a: 7.7135 ± 0.0007 Å
• b: 22.94 ± 0.002 Å
• c: 9.6284 ± 0.0011 Å
• α: 90°
• β: 100.29 ± 0.011°
• γ: 90°
• Cell volume: 1676.3 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No