Information card for entry 4035558

Structure parameters

• Formula: C19 H15 Br Cl N O2
• Calculated formula: C19 H15 Br Cl N O2
• SMILES: Brc1ccc2N3C(=O)c4ccc(Cl)cc4[C@@H]3[C@H]3[C@](OCC3)(c2c1)C.Brc1ccc2N3C(=O)c4ccc(Cl)cc4[C@H]3[C@@H]3[C@@](OCC3)(c2c1)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: 31.317 ± 0.011 Å
• b: 6.319 ± 0.002 Å
• c: 19.015 ± 0.006 Å
• α: 90°
• β: 116.17 ± 0.008°
• γ: 90°
• Cell volume: 3377.2 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No