Information card for entry 7244985

Structure parameters

• Formula: C25 H26 N2 O4 S
• Calculated formula: C25 H26 N2 O4 S
• SMILES: S(=O)(=O)(Nc1c(cccc1)C(=O)C(=O)Nc1ccc(cc1)C(C)(C)C)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: 8.5563 ± 0.001 Å
• b: 11.6457 ± 0.0013 Å
• c: 12.4602 ± 0.0016 Å
• α: 75.907 ± 0.011°
• β: 77.454 ± 0.011°
• γ: 74.029 ± 0.01°
• Cell volume: 1142.6 ± 0.2 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No