Information card for entry 7158072

Structure parameters

• Formula: C23 H22 Br N3 O3
• Calculated formula: C23 H22 Br N3 O3
• SMILES: Brc1ccc([C@@H]2[C@H]([C@@H](N[C@@H]2C(=O)OCC)c2ccccc2)C(=O)n2nccc2)cc1
• Title of publication: Cu(I)-Catalyzed asymmetric <i>exo</i>-selective synthesis of substituted pyrrolidines <i>via</i> a 1,3-dipolar cycloaddition reaction.
• Authors of publication: Biswas, Rayhan G.; Ray, Sumit K.; Kannaujiya, Vinod K.; Unhale, Rajshekhar A.; Singh, Vinod K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 4685 - 4690
• a: 5.6515 ± 0.0012 Å
• b: 8.034 ± 0.002 Å
• c: 12.082 ± 0.003 Å
• α: 81.886 ± 0.008°
• β: 88.585 ± 0.009°
• γ: 73.865 ± 0.009°
• Cell volume: 521.6 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No