Information card for entry 4105161

Structure parameters

• Formula: C33.5 H42 Br N3 O3
• Calculated formula: C26 H24 Br N3 O3
• SMILES: Brc1cc2c([nH]cc2[C@H]([C@H](NNC(=O)c2ccccc2)C(=O)OCC)c2ccccc2)cc1
• Title of publication: Tandem Asymmetric Aza-Darzens/Ring-Opening Reactions: Dual Functionality from the Silane Lewis Acid
• Authors of publication: S. Corey Valdez; James L. Leighton
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 14638 - 14639
• a: 13.6331 ± 0.0009 Å
• b: 11.0404 ± 0.0007 Å
• c: 22.001 ± 0.0015 Å
• α: 90°
• β: 102.501 ± 0.001°
• γ: 90°
• Cell volume: 3233 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No