Information card for entry 4035556

Structure parameters

• Formula: C25 H20 Br N O2
• Calculated formula: C25 H20 Br N O2
• SMILES: Brc1ccc2c(c1)[C@@]1([C@H]([C@@H]3c4ccccc4C(=O)N23)CCO1)c1ccc(cc1)C.Brc1ccc2c(c1)[C@]1([C@@H]([C@H]3c4ccccc4C(=O)N23)CCO1)c1ccc(cc1)C
• Title of publication: Copper-Catalyzed Ring Expansion of Cyclopropyl Ketones/Formation of N-acyliminium/Hetero-[4 + 2]-Cycloaddition: A Route to Substituted Pentacyclic Isoindolin-1-one.
• Authors of publication: Li, Jian; Bai, Shuhua; Li, Yang; Wang, Zhengbing; Huo, Xiaoyu; Liu, Li
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8780 - 8785
• a: 13.333 ± 0.002 Å
• b: 15.334 ± 0.002 Å
• c: 10.1707 ± 0.0015 Å
• α: 90°
• β: 105.845 ± 0.004°
• γ: 90°
• Cell volume: 2000.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No