Information card for entry 7204436

Structure parameters

• Formula: C30 H25 N3 O7 S
• Calculated formula: C30 H25 N3 O7 S
• SMILES: N1([C@@H]([C@@H](N2[C@H]1CC2=O)C(=O)OCc1ccc(cc1)N(=O)=O)c1cc2ccccc2cc1)S(=O)(=O)c1ccc(cc1)C.N1([C@H]([C@H](N2[C@@H]1CC2=O)C(=O)OCc1ccc(cc1)N(=O)=O)c1cc2ccccc2cc1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: The azomethine ylide strategy for β-lactam synthesis. Azapenams and 1-azacephams
• Authors of publication: Brown, David; Brown, Giles A.; Andrews, Mark; Large, Jonathan M.; Urban, Dominique; Butts, Craig P.; Hales, Neil J.; Gallagher, Timothy
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 2014 - 2021
• a: 43.767 ± 0.008 Å
• b: 5.8471 ± 0.001 Å
• c: 22.777 ± 0.005 Å
• α: 90°
• β: 113.782 ± 0.013°
• γ: 90°
• Cell volume: 5333.9 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections: 1.009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No