Information card for entry 4126862

Structure parameters

• Formula: C25 H32 N2 O6 Si
• Calculated formula: C25 H32 N2 O6 Si
• SMILES: [Si](O[C@]12[C@@]3([C@]4(OC)N(C=CC4=O)C(C)(C)[C@@H]3Cc3c1c(N(C2=O)C)ccc3)C(=O)OC)(C)(C)C.[Si](O[C@@]12[C@]3([C@@]4(OC)N(C=CC4=O)C(C)(C)[C@H]3Cc3c1c(N(C2=O)C)ccc3)C(=O)OC)(C)(C)C
• 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: 10.2475 ± 0.0003 Å
• b: 15.4739 ± 0.0005 Å
• c: 15.5849 ± 0.0005 Å
• α: 90.329 ± 0.001°
• β: 96.874 ± 0.001°
• γ: 91.826 ± 0.001°
• Cell volume: 2452.15 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No