Information card for entry 4022836

Structure parameters

• Chemical name: 3,3-diiodopropionic acid
• Formula: C3 H4 I2 O2
• Calculated formula: C3 H4 I2 O2
• SMILES: IC(I)CC(=O)O
• Title of publication: Mechanistic Studies on the Heck-Mizoroki Cross-Coupling Reaction of a Hindered Vinylboronate Ester as a Key Approach to Developing a Highly Stereoselective Synthesis of a C1-C7 Z,Z,E-Triene Synthon for Viridenomycin
• Authors of publication: Andrei S. Batsanov; Jonathan P. Knowles; Andrew Whiting
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2525 - 2532
• a: 12.7244 ± 0.0017 Å
• b: 6.5787 ± 0.0009 Å
• c: 8.8078 ± 0.0012 Å
• α: 90°
• β: 102.61 ± 0.01°
• γ: 90°
• Cell volume: 719.52 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No