Information card for entry 4110992

Structure parameters

• Formula: C25 H26 Br N2 O5.5
• Calculated formula: C25 H26 Br N2 O5.5
• SMILES: Brc1ccc(C(=O)OCC/C=C/[C@H]2[C@H]3N(C(=O)Nc4ccc(cc34)C(=O)OCC)CC2)cc1.O
• 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: 21.28 ± 0.009 Å
• b: 26.196 ± 0.009 Å
• c: 8.466 ± 0.003 Å
• α: 90°
• β: 100.593 ± 0.012°
• γ: 90°
• Cell volume: 4639 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.2853
• Weighted residual factors for all reflections included in the refinement: 0.2938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No