Information card for entry 4106385

Structure parameters

• Formula: C17 H20 Br N O3
• Calculated formula: C17 H20 Br N O3
• SMILES: Brc1ccc(cc1)/C=C/C(=O)[C@@H](C1CCCCC1)CN(=O)=O
• Title of publication: Catalytic Asymmetric Intermolecular Stetter Reaction of Enals with Nitroalkenes: Enhancement of Catalytic Efficiency through Bifunctional Additives
• Authors of publication: Daniel A. DiRocco; Tomislav Rovis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10402 - 10405
• a: 5.8072 ± 0.0003 Å
• b: 12.3826 ± 0.0005 Å
• c: 22.37 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1608.59 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No