Information card for entry 4025700

Structure parameters

• Formula: C16 H19 N O6
• Calculated formula: C16 H19 N O6
• SMILES: C1(=O)C[C@@H]([C@H]([C@@H](CC)OC(=O)c2ccc(cc2)N(=O)=O)O1)CC
• Title of publication: Synthesis of the Sponge-Derived Plakortone Series of Bioactive Compounds
• Authors of publication: Patricia Y. Hayes; Sharon Chow; Fredrik Rahm; Paul V. Bernhardt; James J. De Voss; William Kitching
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6489 - 6501
• a: 14.93 ± 0.001 Å
• b: 6.9429 ± 0.0005 Å
• c: 15.804 ± 0.001 Å
• α: 90°
• β: 90.334 ± 0.007°
• γ: 90°
• Cell volume: 1638.18 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No