Information card for entry 4037989

Structure parameters

• Formula: C23 H23 N O4
• Calculated formula: C23 H23 N O4
• SMILES: n1c(c(c(cc1CC(=O)OCC)c1ccc(OC)cc1)C)c1c(cccc1)O
• 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: 14.7401 ± 0.0006 Å
• b: 7.7423 ± 0.0003 Å
• c: 17.8057 ± 0.0007 Å
• α: 90°
• β: 101.233 ± 0.0016°
• γ: 90°
• Cell volume: 1993.1 ± 0.14 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: 0.0858
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No