Information card for entry 7155654

Structure parameters

• Formula: C21 H25 N O4
• Calculated formula: C21 H25 N O4
• SMILES: O=C1N(Cc2ccc(OC)cc2)[C@@]([C@H]1[C@@H](O)C)(COc1ccccc1)C.O=C1N(Cc2ccc(OC)cc2)[C@]([C@@H]1[C@H](O)C)(COc1ccccc1)C
• Title of publication: Cobalt carbonyl-catalyzed carbonylation of functionalized aziridines to versatile β-lactam building blocks
• Authors of publication: Piens, Nicola; Van Hecke, Kristof; Vogt, Dieter; D'hooghe, Matthias
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 14.6008 ± 0.0004 Å
• b: 8.3244 ± 0.0003 Å
• c: 15.3345 ± 0.0005 Å
• α: 90°
• β: 99.473 ± 0.003°
• γ: 90°
• Cell volume: 1838.38 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No