Information card for entry 7213485

Structure parameters

• Formula: C19 H16 N2 O5 S
• Calculated formula: C19 H16 N2 O5 S
• SMILES: S1[C@H]([C@H](N2C(=O)C[C@H]12)C(=O)OCc1ccc(N(=O)=O)cc1)c1ccccc1.S1[C@@H]([C@@H](N2C(=O)C[C@@H]12)C(=O)OCc1ccc(N(=O)=O)cc1)c1ccccc1
• Title of publication: Trapping highly reactive dipolarophiles. Exploiting the mechanism associated with the azomethine ylide strategy for β-lactam synthesis
• Authors of publication: Brown, Giles A.; Anderson, Kirsty M.; Large, Jonathan M.; Planchenault, Denis; Urban, Dominique; Hales, Neil J.; Gallagher, Timothy
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1897
• a: 5.713 ± 0.002 Å
• b: 31.811 ± 0.012 Å
• c: 9.9 ± 0.004 Å
• α: 90°
• β: 98.246 ± 0.009°
• γ: 90°
• Cell volume: 1780.6 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1992
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No