Information card for entry 4033966

Structure parameters

• Formula: C16 H15 I O2
• Calculated formula: C16 H15 I O2
• SMILES: IC(=C\Cc1ccccc1)/c1oc(c(c1)C(=O)C)C
• Title of publication: Syntheses of <i>Z</i>-Iodovinylfurans and 2-Acyl Furans via Controllable Cyclization of Ynenones.
• Authors of publication: Li, Mengxue; Yang, Fang; Yuan, Ting; Li, Haoyang; Li, Jian; Chen, Zi-Sheng; Ji, Kegong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12617 - 12625
• a: 6.6474 ± 0.0003 Å
• b: 25.6822 ± 0.0013 Å
• c: 8.2626 ± 0.0004 Å
• α: 90°
• β: 90.123 ± 0.004°
• γ: 90°
• Cell volume: 1410.59 ± 0.12 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0276
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No