Information card for entry 4126860

Structure parameters

• Formula: C21 H22 N2 O8
• Calculated formula: C21 H22 N2 O8
• Title of publication: Total Synthesis of (±)-Aspergilline A.
• Authors of publication: Nakhla, Mina C.; Wood, John L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.497 ± 0.0013 Å
• b: 14.738 ± 0.002 Å
• c: 25.566 ± 0.004 Å
• α: 90°
• β: 97.466 ± 0.004°
• γ: 90°
• Cell volume: 3921.7 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No