Information card for entry 4514859

Structure parameters

• Formula: C17 H19 N O6 S
• Calculated formula: C17 H19 N O6 S
• SMILES: S(=O)(=O)(c1c2n(CCc3cc(OC)c(OC)cc23)c(c1)C(=O)OC)C
• Title of publication: Gold-Catalyzed Atom-Economic Synthesis of Sulfone-Containing Pyrrolo[2,1-a]isoquinolines from Diynamides: Evidence for Consecutive Sulfonyl Migration
• Authors of publication: Liu, Jibing; Chakraborty, Pushkin; Zhang, Heng; Zhong, Liang; Wang, Zhi-Xiang; Huang, Xueliang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 2610
• a: 7.5531 ± 0.0015 Å
• b: 28.802 ± 0.006 Å
• c: 8.5314 ± 0.0017 Å
• α: 90°
• β: 113.57 ± 0.03°
• γ: 90°
• Cell volume: 1701.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No