Information card for entry 7155668

Structure parameters

• Formula: C13 H19 N O5
• Calculated formula: C13 H19 N O5
• SMILES: O1[C@@H](N2[C@]3(C1)[C@]([C@@H](C2=O)C)(COC3=O)O)C(C)(C)C
• Title of publication: Synthesis and bioactivity of fused- and spiro‒lactone-lactam systems
• Authors of publication: Moloney, Mark G.; Josa-Cullere, Laia; Towers, Christopher; Willenbrock, Frances; Macauley, Valentine; Christensen, Kirsten
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 6.3866 ± 0.0001 Å
• b: 10.6043 ± 0.0002 Å
• c: 19.7027 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1334.37 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for all reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0034
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No