Information card for entry 4073357

Structure parameters

• Formula: C27 H29 Br N2 O6 Pd
• Calculated formula: C27 H29 Br N2 O6 Pd
• SMILES: [Pd]12(Br)([n]3ccccc3c3[n]1cccc3)(c1c(OC2C(=O)OCC)cccc1)C/C=C/C(=O)OC.O(C(=O)C)CC
• Title of publication: An Allylpalladium(IV) Intermediate in the Synthesis of Highly Substituted Benzoxepines and Benzopyrans via Reactions of Stable Pallada(II)cycles with Allyl Bromides
• Authors of publication: Guo, Ruiyun; Portscheller, Janelle L.; Day, Victor W.; Malinakova, Helena C.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 15
• Pages of publication: 3874
• a: 22.264 ± 0.006 Å
• b: 15.392 ± 0.004 Å
• c: 15.987 ± 0.005 Å
• α: 90°
• β: 100.678 ± 0.007°
• γ: 90°
• Cell volume: 5384 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1692
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No