Information card for entry 4021501

Structure parameters

• Formula: C28 H29 Br O2
• Calculated formula: C28 H29 Br O2
• SMILES: [C@H]([C@](CCC=C(C)C)(C)C=C)(c1cc2ccccc2cc1)OC(=O)c1ccc(cc1)Br
• Title of publication: Chiral Phosphoramide-Catalyzed Enantioselective Addition of Allylic Trichlorosilanes to Aldehydes. Preparative Studies with Bidentate Phosphorus-Based Amides
• Authors of publication: Scott E. Denmark; Jiping Fu; Michael J. Lawler
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1523 - 1536
• a: 5.9036 ± 0.0013 Å
• b: 17.011 ± 0.004 Å
• c: 23.974 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2407.6 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.111
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No