Information card for entry 4037679

Structure parameters

• Formula: C18 H17 Br2 N O4
• Calculated formula: C18 H17 Br2 N O4
• SMILES: BrC1=C([C@]23N(C1=O)C[C@](O[C@@H]3C=C[C@H](O)[C@H]2Br)(O)C)c1ccccc1.BrC1=C([C@@]23N(C1=O)C[C@@](O[C@H]3C=C[C@@H](O)[C@@H]2Br)(O)C)c1ccccc1
• Title of publication: Ortho-Hydroxylative ipso-Cyclization of N-arylpropiolamide.
• Authors of publication: Wang, Yu-Chao; Liu, Jin-Biao; Zhou, Hongwei; Rojsitthisak, Pornchai; Qiu, Guanyinsheng; Xie, Wenlin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 14.642 ± 0.004 Å
• b: 6.9063 ± 0.0019 Å
• c: 18.044 ± 0.005 Å
• α: 90°
• β: 102.016 ± 0.003°
• γ: 90°
• Cell volume: 1784.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No