Information card for entry 1514221

Structure parameters

• Common name: APE2
• Formula: C17 H14 Br N3 O2
• Calculated formula: C17 H14 Br N3 O2
• SMILES: Brc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)CN[C@@H]2c1ccccn1
• 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: 6.0087 ± 0.0004 Å
• b: 17.4567 ± 0.0009 Å
• c: 15.2518 ± 0.0012 Å
• α: 90°
• β: 91.114 ± 0.002°
• γ: 90°
• Cell volume: 1599.49 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No