Information card for entry 1554895

Structure parameters

• Chemical name: 6-ethyl-3-nitro-1-tosyl-1H-indazole
• Formula: C16 H15 N3 O4 S
• Calculated formula: C16 H15 N3 O4 S
• SMILES: S(=O)(=O)(n1nc(N(=O)=O)c2c1cc(cc2)CC)c1ccc(cc1)C
• Title of publication: Palladium-catalyzed direct C‒H nitration and intramolecular C‒H functionalization for the synthesis of 3-nitro-1-(phenylsulfonyl)-1H-indazole derivatives
• Authors of publication: Wang, Guodong; Sun, Jian; Wang, Kai; Han, Junfen; Li, Hongshuang; Duan, Guiyun; You, Guirong; Li, Furong; Xia, Chengcai
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1608
• a: 14.05 ± 0.0011 Å
• b: 8.3338 ± 0.0006 Å
• c: 14.2852 ± 0.0011 Å
• α: 90°
• β: 101.509 ± 0.001°
• γ: 90°
• Cell volume: 1639 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No