Information card for entry 4109367

Structure parameters

• Formula: C22 H22 Br N3 O
• Calculated formula: C22 H22 Br N3 O
• SMILES: Brc1ccc([C@@](O)(Cn2nnc(c2)c2ccccc2)[C@H]2CCCC=C2)cc1.Brc1ccc([C@](O)(Cn2nnc(c2)c2ccccc2)[C@@H]2CCCC=C2)cc1
• Title of publication: Highly Diastereoselective Synthesis of Homoallylic Alcohols Bearing Adjacent Quaternary Centers Using Substituted Allylic Zinc Reagents
• Authors of publication: Hongjun Ren; Guillaume Dunet; Peter Mayer; Paul Knochel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5376 - 5377
• a: 14.4586 ± 0.0004 Å
• b: 20.9241 ± 0.001 Å
• c: 13.0389 ± 0.0005 Å
• α: 90°
• β: 91.641 ± 0.002°
• γ: 90°
• Cell volume: 3943.1 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No