Information card for entry 4110991

Structure parameters

• Formula: C22 H21 Br N2 O5
• Calculated formula: C22 H21 Br N2 O5
• SMILES: N1C(=O)N2CC[C@H]([C@H]2c2cc(ccc12)C(=O)OCC)COC(=O)c1ccc(cc1)Br
• 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: 11.283 ± 0.002 Å
• b: 6.6888 ± 0.0012 Å
• c: 13.937 ± 0.002 Å
• α: 90°
• β: 105.355 ± 0.003°
• γ: 90°
• Cell volume: 1014.3 ± 0.3 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: 0.0666
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No