Information card for entry 4037994

Structure parameters

• Formula: C23 H23 N O5 S
• Calculated formula: C23 H23 N O5 S
• SMILES: S1(=O)(=O)N2C(=C(C(C=C2CC(=O)OCC)c2ccc(OC)cc2)C)c2c1cccc2
• 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: 25.6923 ± 0.0019 Å
• b: 15.3296 ± 0.0009 Å
• c: 5.3503 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2107.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1357
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No