Information card for entry 7246708

Structure parameters

• Formula: C21 H19 N2 O3 S
• Calculated formula: C21 H18 N2 O3 S
• SMILES: COc1ccc(cc1)c1c2c(cccc2)n(n1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Electrochemical intramolecular N(sp2)–H/N(sp3)–H coupling for the synthesis of 1H-indazoles
• Authors of publication: Zhong, Qiang; Wang, Pei-Long; Gao, Hui; Ma, Fang; Yang, Youqing; Li, Hongji
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 3982 - 3988
• a: 14.2948 ± 0.0008 Å
• b: 8.5708 ± 0.0004 Å
• c: 15.3612 ± 0.0008 Å
• α: 90°
• β: 95.345 ± 0.005°
• γ: 90°
• Cell volume: 1873.84 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No