Information card for entry 4117323

Structure parameters

• Formula: C22 H31 N O5
• Calculated formula: C22 H31 N O5
• SMILES: O=C1N([C@@H]([C@]2(O[C@H]([C@H]3[C@@]12C(=O)[C@]1([C@@H]3C=C[C@H]2C[C@H](CC[C@H]12)C)C)C)O)CO)C
• Title of publication: Total Synthesis of (-)-Fusarisetin A and Reassignment of the Absolute Configuration of Its Natural Counterpart
• Authors of publication: Jun Deng; Bo Zhu; Zhaoyong Lu; Haixin Yu; Ang Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 920 - 923
• a: 10.0249 ± 0.0008 Å
• b: 17.349 ± 0.0014 Å
• c: 11.815 ± 0.001 Å
• α: 90°
• β: 95.166 ± 0.002°
• γ: 90°
• Cell volume: 2046.5 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No