Information card for entry 7154521

Structure parameters

• Formula: C18 H27 N O4
• Calculated formula: C18 H27 N O4
• SMILES: O=C1N[C@H](C(=O)OCCC=CC[C@@H]2[C@@H](C1)CCC2=O)[C@@H](C)CC
• Title of publication: Synthesis, structural characterization and biological activity of two diastereomeric JA-Ile macrolactones.
• Authors of publication: Jimenez-Aleman, Guillermo H; Machado, Ricardo A. R.; Görls, Helmar; Baldwin, Ian T.; Boland, Wilhelm
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5885 - 5893
• a: 15.6931 ± 0.0003 Å
• b: 21.8725 ± 0.0004 Å
• c: 5.0383 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1729.38 ± 0.06 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No