Information card for entry 4110118

Structure parameters

• Formula: C27 H24 Br2 O5
• Calculated formula: C27 H24 Br2 O5
• SMILES: [C@H]1(c2ccccc2C[C@](C1)(CCOC(=O)c1ccc(cc1)Br)OC)OC(=O)c1ccc(cc1)Br
• Title of publication: Oxygen Donor-Mediated Equilibration of Diastereomeric Alkene-Palladium(II) Intermediates in Enantioselective Desymmetrizing Heck Cyclizations
• Authors of publication: Axel B. Machotta; Bernd F. Straub; Martin Oestreich
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 13455 - 13463
• a: 6.2677 ± 0.0002 Å
• b: 11.085 ± 0.0004 Å
• c: 34.9451 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2427.9 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No