Information card for entry 4037995

Structure parameters

• Formula: C21 H19 N O4 S
• Calculated formula: C21 H19 N O4 S
• SMILES: S(=O)(=O)(c1c(c2c(c3ccccc3)ccc(c2)C(=O)OCC)cccc1)N
• Title of publication: Lewis Base Switched [3+3] and [4+2] Annulation Reaction of δ-Acetoxy Allenoates with Cyclic N-Sulfonyl Imines: Divergent Synthesis of Functionalized α-Pyridyl Acetates and Teraryl Scaffolds.
• Authors of publication: Arupula, Sanjeeva K.; Qureshi, Asif Ali; Swamy, K. C. Kumara
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 15.3107 ± 0.0007 Å
• b: 7.6551 ± 0.0003 Å
• c: 33.1427 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3884.5 ± 0.3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No