Information card for entry 4119879

Structure parameters

• Formula: C22 H19 Br N2 O3
• Calculated formula: C22 H19 Br N2 O3
• SMILES: Brc1ccc(NC(=O)O[C@H]2N(C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]23)C4)c2ccccc2)cc1
• Title of publication: Base-Catalyzed Bifunctional Addition to Amides and Imides at Low Temperature. A New Pathway for Carbonyl Hydrogenation
• Authors of publication: Jeremy M. John; Satoshi Takebayashi; Nupur Dabral; Mark Miskolzie; Steven H. Bergens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8578 - 8584
• a: 12.7403 ± 0.0005 Å
• b: 25.8323 ± 0.001 Å
• c: 12.1352 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3993.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No