Information card for entry 1514220

Structure parameters

• Common name: APE3
• Formula: C17 H17 Br N2 O4 S
• Calculated formula: C17 H17 Br N2 O4 S
• SMILES: Brc1cnc(cc1)[C@@H]1[C@H](C(=O)OC)[C@H](CN1)S(=O)(=O)c1ccccc1
• Title of publication: Enantioselective Synthesis of α-Heteroarylpyrrolidines by Copper-Catalyzed 1,3-Dipolar Cycloaddition of α-Silylimines.
• Authors of publication: Pascual-Escudero, Ana; González-Esguevillas, María; Padilla, Silvia; Adrio, Javier; Carretero, Juan C
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 2228 - 2231
• a: 12.6698 ± 0.0006 Å
• b: 5.9884 ± 0.0004 Å
• c: 12.7916 ± 0.0008 Å
• α: 90°
• β: 112.067 ± 0.002°
• γ: 90°
• Cell volume: 899.43 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No