Information card for entry 4126859

Structure parameters

• Formula: C24 H30 N2 O8 Si
• Calculated formula: C24 H30 N2 O8 Si
• SMILES: [Si](O[C@]12[C@@]3([C@@]4(O)N(C(=O)CC4=O)C([C@@H]3Cc3c1c(N(C2=O)C)ccc3)(C)C)C(=O)OC)(C)(C)C.O
• 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: 10.9474 ± 0.0006 Å
• b: 10.1261 ± 0.0006 Å
• c: 11.0142 ± 0.0005 Å
• α: 90°
• β: 90.925 ± 0.002°
• γ: 90°
• Cell volume: 1220.81 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No