Information card for entry 4122891

Structure parameters

• Formula: C32 H39 Br O3
• Calculated formula: C32 H39 Br O3
• SMILES: Brc1ccc(cc1)[C@@H](c1cc(c(O)c(C(C)(C)C)c1)C(C)(C)C)[C@@H](Cc1ccccc1)COC(=O)C
• Title of publication: A New Organocatalytic Concept for Asymmetric α-Alkylation of Aldehydes.
• Authors of publication: Caruana, Lorenzo; Kniep, Florian; Johansen, Tore Kiilerich; Poulsen, Pernille H.; Jørgensen, Karl Anker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141104124641007
• a: 16.508 ± 0.0006 Å
• b: 9.0189 ± 0.0004 Å
• c: 20.058 ± 0.0008 Å
• α: 90°
• β: 104.827 ± 0.004°
• γ: 90°
• Cell volume: 2886.9 ± 0.2 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0644
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No