Information card for entry 1503588

Structure parameters

• Formula: C28 H28 N2 O4 S
• Calculated formula: C27.96 H27.91 N2 O4 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2n2c(C1CC(=O)OCCCC)cc1c2cccc1
• Title of publication: Synthesis of Indolo [1,2-a]Quinoxalines via a Pd-Catalyzed Regioselective C-H Olefination/Cyclization Sequence.
• Authors of publication: Wang, Liang; Guo, Wei; Zhang, Xiao-Xiao; Xia, Xu-Dong; Xiao, Wen-Jing
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 740 - 743
• a: 19.5308 ± 0.0011 Å
• b: 10.1952 ± 0.0006 Å
• c: 24.8108 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4940.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No