Information card for entry 4101428

Structure parameters

• Formula: C15 H18 Br N O3
• Calculated formula: C15 H18 Br N O3
• SMILES: Brc1ccc(C(=O)[C@@H](CN(=O)=O)C2CCCCC2)cc1
• Title of publication: Direct nucleophilic acylation of nitroalkenes promoted by a fluoride anion/thiourea combination.
• Authors of publication: Mattson, Anita E; Zuhl, Andrea M; Reynolds, Troy E; Scheidt, Karl A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 15
• Pages of publication: 4932 - 4933
• a: 5.8906 ± 0.001 Å
• b: 12.736 ± 0.002 Å
• c: 19.54 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1466 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0522
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No