Information card for entry 1504947

Structure parameters

• Formula: C31 H34 Br2 N2 O5
• Calculated formula: C31 H34 Br2 N2 O5
• SMILES: Brc1ccc([C@H]2N([C@@H](C(N2)(C(=O)OCC)C(=O)OCC)c2ccc(Br)cc2)c2ccc(OC(C)(C)C)cc2)cc1.Brc1ccc([C@@H]2N([C@H](C(N2)(C(=O)OCC)C(=O)OCC)c2ccc(Br)cc2)c2ccc(OC(C)(C)C)cc2)cc1
• Title of publication: Direct assembly of aldehydes, amino esters, and anilines into chiral imidazolidines via Brønsted acid catalyzed asymmetric 1,3-dipolar cycloadditions.
• Authors of publication: Liu, Wei-Jun; Chen, Xiao-Hua; Gong, Liu-Zhu
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 5357 - 5360
• a: 10.21 ± 0.005 Å
• b: 11.46 ± 0.005 Å
• c: 14.841 ± 0.005 Å
• α: 68.134 ± 0.005°
• β: 73.279 ± 0.005°
• γ: 82.921 ± 0.005°
• Cell volume: 1543.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No