Information card for entry 4037993

Structure parameters

• Formula: C22 H19 N O5
• Calculated formula: C22 H19 N O5
• SMILES: O(C(=O)c1cc(c2cc(ccc2O)C)c(c2ccc(N(=O)=O)cc2)cc1)CC
• 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: 11.2221 ± 0.0004 Å
• b: 10.3384 ± 0.0004 Å
• c: 16.5378 ± 0.0006 Å
• α: 90°
• β: 90.805 ± 0.003°
• γ: 90°
• Cell volume: 1918.5 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No