Information card for entry 7154522

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: 5.7917 ± 0.0003 Å
• b: 15.4852 ± 0.0007 Å
• c: 18.6976 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1676.91 ± 0.14 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0309
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No