Information card for entry 1502592

Structure parameters

• Formula: C13 H18 I N O2
• Calculated formula: C13 H18 I N O2
• SMILES: IC(=C(\n1c(=O)cccc1)CO)\CCCCC
• Title of publication: Synthesis of a new class of β-iodo N-alkenyl 2-pyridones.
• Authors of publication: Tasker, Sarah Z.; Brandsen, Benjamin M.; Ryu, Keun Ah; Snapper, Gregory S.; Staples, Richard J.; DeKock, Roger L.; Anderson, Carolyn E.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 6224 - 6227
• a: 6.8234 ± 0.0001 Å
• b: 22.6101 ± 0.0005 Å
• c: 9.6941 ± 0.0002 Å
• α: 90°
• β: 107.665 ± 0.001°
• γ: 90°
• Cell volume: 1425.06 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No