Information card for entry 1501926

Structure parameters

• Formula: C16 H12 I2 O
• Calculated formula: C16 H12 I2 O
• SMILES: C1(C(=C(COc2ccccc12)I)I)c1ccccc1
• Title of publication: Electrophilic carbocyclization of aryl propargylic alcohols: a facile synthesis of diiodinated carbocycles and heterocycles.
• Authors of publication: Zhu, Hai-Tao; Ji, Ke-Gong; Yang, Fang; Wang, Li-Jing; Zhao, Shu-Chun; Ali, Shaukat; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 684 - 687
• a: 28.7109 ± 0.001 Å
• b: 6.0157 ± 0.0002 Å
• c: 20.2899 ± 0.0009 Å
• α: 90°
• β: 120.169 ± 0.004°
• γ: 90°
• Cell volume: 3029.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No