Information card for entry 1502842

Structure parameters

• Formula: C14 H19 Br N2 O4
• Calculated formula: C14 H19 Br N2 O4
• SMILES: Brc1ccc([C@@H](CN(=O)=O)[C@H](N)C(=O)OC(C)(C)C)cc1
• Title of publication: Diastereo- and enantioselective synthesis of alpha,gamma-diaminobutyric acid derivatives via Cu-catalyzed asymmetric Michael reaction.
• Authors of publication: Li, Qing; Ding, Chang-Hua; Hou, Xue-Long; Dai, Li-Xin
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1080 - 1083
• a: 5.86 ± 0.0006 Å
• b: 15.3822 ± 0.0015 Å
• c: 18.6383 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1680.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0907
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No