Information card for entry 7153574

Structure parameters

• Formula: C22 H16 I N O
• Calculated formula: C22 H16 I N O
• SMILES: Ic1c(=O)n(c2c(c1c1ccccc1)cccc2)Cc1ccccc1
• Title of publication: Electrophilic ipso-iodocyclization of N-benzyl-N-(1-naphthyl)propiolamides: synthesis of complex polycyclic lactams.
• Authors of publication: Wang, Li-Jing; Zhu, Hai-Tao; Qiu, Yi-Feng; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 643 - 650
• a: 10.5172 ± 0.0008 Å
• b: 17.5717 ± 0.0006 Å
• c: 20.0963 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3713.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1465
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No