Information card for entry 4110993

Structure parameters

• Formula: C16 H18 Br N O3
• Calculated formula: C16 H18 Br N O3
• SMILES: Brc1ccc(C(=O)OC[C@@H]2[C@H]3N(C(=O)CCC3)CC2)cc1
• Title of publication: Remote Control of Diastereoselectivity in Intramolecular Reactions of Chiral Allylsilanes
• Authors of publication: Weston R. Judd; Sooho Ban; Jeffrey Aubé
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13736 - 13741
• a: 7.844 ± 0.002 Å
• b: 5.937 ± 0.002 Å
• c: 16.194 ± 0.004 Å
• α: 90°
• β: 94.188 ± 0.006°
• γ: 90°
• Cell volume: 752.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No