Information card for entry 1558022

Structure parameters

• Formula: C15 H19 N O6 S
• Calculated formula: C15 H19 N O6 S
• SMILES: S(=O)(=O)(N1[C@]([C@H](CC1)C(=O)O)(C(=O)OC)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@]([C@@H](CC1)C(=O)O)(C(=O)OC)C)c1ccc(cc1)C
• Title of publication: Phosphine-catalyzed [3 + 2] annulation of 2-aminoacrylates with allenoates and mechanistic studies
• Authors of publication: Wu, Xiao-Yun; Gui, Hou-Ze; Jangra, Harish; Wei, Yin; Zipse, Hendrik; Shi, Min
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 3959 - 3964
• a: 13.3705 ± 0.0002 Å
• b: 7.2739 ± 0.0001 Å
• c: 31.8622 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3098.78 ± 0.08 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.02 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: 0.0351
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No