Information card for entry 7244984

Structure parameters

• Formula: C27 H21 N3 O2 S
• Calculated formula: C27 H21 N3 O2 S
• SMILES: S(=O)(=O)(N1c2c(cccc2)C(=N/c2ccccc2)\C1=N/c1ccccc1)c1ccc(cc1)C
• Title of publication: Electrochemical triamination of alkynes: controllable synthesis of functionalized indolines and indoles
• Authors of publication: Meng, Xiangtai; Xu, Hehua; Liu, Rui; Zheng, Yu; Huang, Shenlin
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 12
• Pages of publication: 4754 - 4760
• a: 9.8859 ± 0.001 Å
• b: 9.9067 ± 0.0009 Å
• c: 23.766 ± 0.002 Å
• α: 89.459 ± 0.007°
• β: 81.983 ± 0.008°
• γ: 73.84 ± 0.008°
• Cell volume: 2212.7 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.1101
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No