Information card for entry 7128180

Structure parameters

• Formula: C29 H28 Br N O7
• Calculated formula: C29 H28 Br N O7
• SMILES: Brc1ccc2N(C(=O)[C@@]3(c2c1)C(=C=C)CC([C@@H]3C(=O)OC)(C(=O)OCC)C(=O)OCC)Cc1ccccc1.Brc1ccc2N(C(=O)[C@]3(c2c1)C(=C=C)CC([C@H]3C(=O)OC)(C(=O)OCC)C(=O)OCC)Cc1ccccc1
• Title of publication: Palladium catalyzed divergent cycloadditions of vinylidenecyclopropane-diesters with methyleneindolinones enabled by zwitterionic π-propargyl palladium species.
• Authors of publication: Niu, Ben; Wei, Yin; Shi, Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 39
• Pages of publication: 4783 - 4786
• a: 13.1045 ± 0.0003 Å
• b: 14.6076 ± 0.0004 Å
• c: 14.491 ± 0.0004 Å
• α: 90°
• β: 103.333 ± 0.001°
• γ: 90°
• Cell volume: 2699.18 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0976
• 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