Information card for entry 4110714

Structure parameters

• Formula: C24 H32 O5
• Calculated formula: C24 H32 O5
• SMILES: O([C@H]([C@H](OCc1ccccc1)[C@H](O)CC(=O)C)C(C)C)Cc1ccc(OC)cc1
• Title of publication: Asymmetric Induction in Methyl Ketone Aldol Additions to α-Alkoxy and α,β-Bisalkoxy Aldehydes: A Model for Acyclic Stereocontrol
• Authors of publication: David A. Evans; Victor J. Cee; Sarah J. Siska
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 9433 - 9441
• a: 5.6454 ± 0.001 Å
• b: 8.273 ± 0.0014 Å
• c: 12.505 ± 0.002 Å
• α: 87.45 ± 0.003°
• β: 84.949 ± 0.003°
• γ: 74.79 ± 0.003°
• Cell volume: 561.25 ± 0.16 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1301
• 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