Information card for entry 7246709

Structure parameters

• Formula: C19 H19 N3 O2 S
• Calculated formula: C20 H18 N2 O2 S
• SMILES: S(=O)(=O)(Nc1ccccc1C(=N)c1ccccc1)c1ccc(C)cc1
• 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: 11.349 ± 0.008 Å
• b: 10.096 ± 0.007 Å
• c: 15.893 ± 0.011 Å
• α: 90 ± 0.03°
• β: 97.84 ± 0.04°
• γ: 90 ± 0.03°
• Cell volume: 1804 ± 2 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0501
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1207
• 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