Information card for entry 4027217

Structure parameters

• Formula: C22 H36 O6
• Calculated formula: C22 H36 O6
• SMILES: [C@H]1(CC[C@@H]([C@@]1(O)C(=O)OC(C)C)C)/C=C/[C@@H]1[C@]([C@@H](CC1)C)(C(=O)OC(C)C)O.[C@]1([C@H](CC[C@H]1C)/C=C/[C@H]1[C@@]([C@H](CC1)C)(C(=O)OC(C)C)O)(O)C(=O)OC(C)C
• Title of publication: Palladium(II)-Catalyzed Cycloisomerization of Substituted 1,5-Hexadienes: A Combined Experimental and Computational Study on an Open and an Interrupted Hydropalladation/Carbopalladation/β-Hydride Elimination (HCHe) Catalytic Cycle
• Authors of publication: Björn Nelson; Sonja Herres-Pawlis; Wolf Hiller; Hans Preut; Carsten Strohmann; Martin Hiersemann
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4980 - 4995
• a: 9.0823 ± 0.0009 Å
• b: 11.2934 ± 0.0007 Å
• c: 11.7674 ± 0.0016 Å
• α: 87.965 ± 0.007°
• β: 72.478 ± 0.01°
• γ: 77.756 ± 0.007°
• Cell volume: 1124.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.2488
• Weighted residual factors for all reflections included in the refinement: 0.258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No