Information card for entry 1543844

Structure parameters

• Formula: C19 H17 Br N2 O4
• Calculated formula: C19 H17 Br N2 O4
• SMILES: N1[C@@]2(C(=O)OCC2)[C@H](c2ccccc2)[C@@H](N(=O)=O)[C@H]1c1ccc(Br)cc1
• Title of publication: Enantioselective Synthesis of Polysubstituted Spiro-nitroprolinates Mediated by a (R,R)-Me-DuPhos·AgF-Catalyzed 1,3-Dipolar Cycloaddition.
• Authors of publication: Cayuelas, Alberto; Ortiz, Ricardo; Nájera, Carmen; Sansano, José M; Larrañaga, Olatz; de Cózar, Abel; Cossío, Fernando P
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2926 - 2929
• a: 7.3051 ± 0.001 Å
• b: 11.626 ± 0.0015 Å
• c: 20.629 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1752 ± 0.4 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 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: 0.0471
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No