Information card for entry 4028801

Structure parameters

• Formula: C32 H41 N O6 Si
• Calculated formula: C32 H41 N O6 Si
• SMILES: C(C)(C)(C)[Si](c1ccccc1)(c1ccccc1)OC1C=CC(C=C1)(CC(=O)OC)N(C(=O)C)C(=O)OC(C)(C)C
• Title of publication: Assembly of a Key Dienic Intermediate for Tetrodotoxin via a Machetti-DeSarlo Reaction
• Authors of publication: Jaclyn Chau; Sanjia Xu; Marco A. Ciufolini
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11901 - 11910
• a: 8.93 ± 0.0005 Å
• b: 12.8309 ± 0.0007 Å
• c: 14.2483 ± 0.0008 Å
• α: 97.358 ± 0.003°
• β: 92.479 ± 0.003°
• γ: 107.783 ± 0.003°
• Cell volume: 1535.89 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0499
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes