Information card for entry 7152322

Structure parameters

• Formula: C18 H20 I N O
• Calculated formula: C18 H20 I N O
• SMILES: C([C@H](c1ccccc1)C[C@H](c1ccccc1)NC(=O)C)I.C([C@@H](c1ccccc1)C[C@@H](c1ccccc1)NC(=O)C)I
• Title of publication: Iodine mediated/Brønsted acid-catalyzed dimerization of vinylarenes: a tandem reaction through Ritter trapping to produce N-(4-iodo-1,3-diarylbutyl) acetamides.
• Authors of publication: Huang, Jing-Mei; Ye, Zhi-Jun; Chen, Dong-Song; Zhu, Hong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 18
• Pages of publication: 3610 - 3612
• a: 10.3319 ± 0.0004 Å
• b: 21.2699 ± 0.0008 Å
• c: 9.3647 ± 0.0004 Å
• α: 90°
• β: 120.648 ± 0.002°
• γ: 90°
• Cell volume: 1770.5 ± 0.13 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: 0.0368
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No