Information card for entry 4037988

Structure parameters

• Formula: C21 H19 N O3
• Calculated formula: C21 H19 N O3
• SMILES: n1c(c2c(O)cccc2)cc(c2ccccc2)cc1CC(=O)OCC
• 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: 22.887 ± 0.0008 Å
• b: 5.21437 ± 0.00015 Å
• c: 29.1121 ± 0.0008 Å
• α: 90°
• β: 98.91 ± 0.003°
• γ: 90°
• Cell volume: 3432.35 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No