Information card for entry 1555033

Structure parameters

• Formula: C29.25 H25.5 Cl0.5 N3 O6 S2
• Calculated formula: C29.25 H25.5 Cl0.5 N3 O6 S2
• SMILES: c1(c2c(cccc2)n(C)n1=O)C(=O)c1ccc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.C(Cl)Cl
• Title of publication: Silver-catalyzed nitration/annulation of 2-alkynylanilines for a tunable synthesis of nitrated indoles and indazole-2-oxides
• Authors of publication: Zhang, Tian-Shu; Wang, Rong; Cai, Pei-Jun; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2968
• a: 12.7222 ± 0.0013 Å
• b: 31.291 ± 0.003 Å
• c: 7.7018 ± 0.0007 Å
• α: 90°
• β: 104.211 ± 0.003°
• γ: 90°
• Cell volume: 2972.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1485
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No