Information card for entry 4515080

Structure parameters

• Formula: C28 H24 Cl N3 O4 S
• Calculated formula: C28 H24 Cl N3 O4 S
• SMILES: Clc1ccc(c2c(N(=O)=O)c(nc3c4c(C(=O)c23)cccc4)NCCc2ccccc2)cc1.S(=O)(C)C
• Title of publication: Cascade Reaction of 1,1-Enediamines with 2-Benzylidene-1<i>H</i>-indene-1,3(2<i>H</i>)-diones: Selective Synthesis of Indenodihydropyridine and Indenopyridine Compounds.
• Authors of publication: Luo, Qin; Huang, Rong; Xiao, Qiang; Kong, Ling-Bin; Lin, Jun; Yan, Sheng-Jiao
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 6637 - 6646
• a: 12.2079 ± 0.0008 Å
• b: 9.6867 ± 0.0006 Å
• c: 21.9929 ± 0.0015 Å
• α: 90°
• β: 95.115 ± 0.003°
• γ: 90°
• Cell volume: 2590.4 ± 0.3 ų
• Cell temperature: 298.01 K
• Ambient diffraction temperature: 298.01 K
• Number of distinct elements: 6
• 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: 0.1035
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1686
• 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