Information card for entry 4034544

Structure parameters

• Formula: C20 H20 N2 O4 S
• Calculated formula: C20 H20 N2 O4 S
• SMILES: S(=O)(=O)(/N=C1\Nc2ccccc2C(=C1C(=O)OCC)C)c1ccc(cc1)C
• Title of publication: Three-Component Approach to Pyridine-Stabilized Ketenimines for the Synthesis of Diverse Heterocycles.
• Authors of publication: Massaro, Nicholas P.; Chatterji, Aayushi; Sharma, Indrajeet
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13676 - 13685
• a: 7.564 ± 0.003 Å
• b: 10.325 ± 0.004 Å
• c: 11.849 ± 0.004 Å
• α: 80.459 ± 0.009°
• β: 89.468 ± 0.009°
• γ: 88.028 ± 0.009°
• Cell volume: 912 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No