Information card for entry 4028802

Structure parameters

• Formula: C29 H36 Cl2 N2 O5 Si
• Calculated formula: C29 H36 Cl2 N2 O5 Si
• 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: 9.5513 ± 0.0011 Å
• b: 10.1186 ± 0.0011 Å
• c: 17.6081 ± 0.0019 Å
• α: 78.541 ± 0.002°
• β: 77.525 ± 0.002°
• γ: 69.229 ± 0.002°
• Cell volume: 1539.6 ± 0.3 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1058
• 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: Yes
• Has Fobs: No