Information card for entry 4027000

Structure parameters

• Formula: C11 H17 I2 N O3
• Calculated formula: C11 H17 I2 N O3
• SMILES: IC(I)=CNC(=O)[C@@H]1OC(OCC1(C)C)(C)C
• Title of publication: Protecting Group Free, Stereocontrolled Synthesis of β-Halo-enamides
• Authors of publication: Adele E. Pasqua; James J. Crawford; De-Liang Long; Rodolfo Marquez
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2149 - 2158
• a: 7.9762 ± 0.0002 Å
• b: 13.5692 ± 0.0005 Å
• c: 14.1525 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1531.73 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No