Information card for entry 7153573

Structure parameters

• Formula: C26 H18 I N O
• Calculated formula: C26 H18 I N O
• SMILES: IC1=C([C@@]23N(Cc4c([C@H]3C=Cc3c2cccc3)cccc4)C1=O)c1ccccc1.IC1=C([C@]23N(Cc4c([C@@H]3C=Cc3c2cccc3)cccc4)C1=O)c1ccccc1
• 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: 9.6284 ± 0.0004 Å
• b: 11.7266 ± 0.0006 Å
• c: 19.1651 ± 0.0009 Å
• α: 75.073 ± 0.005°
• β: 77.631 ± 0.004°
• γ: 87.141 ± 0.004°
• Cell volume: 2042.31 ± 0.17 ų
• Cell temperature: 293.83 ± 0.1 K
• Ambient diffraction temperature: 293.83 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No