Information card for entry 7204437

Structure parameters

• Formula: C22 H17 Cl2 N3 O7
• Calculated formula: C22 H17 Cl2 N3 O7
• SMILES: N12[C@@]([C@H](N3[C@@H]1CC3=O)C(=O)OCc1ccc(cc1)N(=O)=O)([C@@H]2c1c(cccc1Cl)Cl)C(=O)OC.N12[C@]([C@@H](N3[C@H]1CC3=O)C(=O)OCc1ccc(cc1)N(=O)=O)([C@H]2c1c(cccc1Cl)Cl)C(=O)OC
• 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: 8.0069 ± 0.0013 Å
• b: 11.908 ± 0.002 Å
• c: 12.814 ± 0.002 Å
• α: 65.448 ± 0.002°
• β: 80.677 ± 0.003°
• γ: 79.668 ± 0.003°
• Cell volume: 1088 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections: 0.948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No