Information card for entry 4026999

Structure parameters

• Formula: C8 H11 I2 N O
• Calculated formula: C8 H11 I2 N O
• SMILES: IC(=CN1C(=O)CCCCC1)I
• 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: 6.9197 ± 0.0002 Å
• b: 14.4321 ± 0.0004 Å
• c: 10.8204 ± 0.0004 Å
• α: 90°
• β: 100.536 ± 0.003°
• γ: 90°
• Cell volume: 1062.37 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0345
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No