Information card for entry 7063971

Structure parameters

• Chemical name: 3-benzyl 4-methyl 3-(benzyloxy)-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrole-3,4-dicarboxylate
• Formula: C27 H23 N O6
• Calculated formula: C27 H23 N O6
• Title of publication: Cascade reaction of 2-bromo-2H-azirine-2-carboxylate with malonic esters: facile access to highly substituted pyrrolinones
• Authors of publication: Pradhan, Priyankar; Shaikh Sumaiya, A.; Jagadeesh Babu, N.; Sudhakar, Gangarajula
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 36
• Pages of publication: 15573 - 15577
• a: 14.616 ± 0.004 Å
• b: 11.71 ± 0.003 Å
• c: 15.622 ± 0.004 Å
• α: 90°
• β: 115.853 ± 0.008°
• γ: 90°
• Cell volume: 2406.2 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No