Information card for entry 4035589

Structure parameters

• Formula: C36 H39 Br2 N3 Pd
• Calculated formula: C36 H39 Br2 N3 Pd
• SMILES: [Pd](Br)(Br)([n]1ccccc1)=C1N(c2ccc3c(c2)C(c2c3cccc2)(CCCC)CCCC)C=CN1Cc1ccccc1
• Title of publication: Palladium(II)/N-Heterocyclic Carbene Catalyzed One-Pot Sequential α-Arylation/Alkylation: Access to 3,3-Disubstituted Oxindoles.
• Authors of publication: Reddy Panyam, Pradeep Kumar; Ugale, Bharat; Gandhi, Thirumanavelan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 7622 - 7632
• a: 16.052 ± 0.005 Å
• b: 9.318 ± 0.005 Å
• c: 22.822 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90.493 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3413 ± 2 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: 0.054
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No