Information card for entry 1555032

Structure parameters

• Formula: C27 H20 N2 O4 S
• Calculated formula: C27 H20 N2 O4 S
• SMILES: n1(S(=O)(=O)c2ccc(cc2)C)c(cc2c1ccc(N(=O)=O)c2)c1c(cccc1)c1ccccc1
• 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: 9.0601 ± 0.0008 Å
• b: 9.927 ± 0.0009 Å
• c: 13.5869 ± 0.0012 Å
• α: 82.759 ± 0.002°
• β: 78.19 ± 0.001°
• γ: 83.39 ± 0.002°
• Cell volume: 1181.56 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1066
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No