Information card for entry 1556394

Structure parameters

• Formula: C25 H23 Br2 N O4
• Calculated formula: C25 H23 Br2 N O4
• SMILES: Brc1ccc(cc1)[C@@H]1O[C@H]([C@H](N1c1ccc(OC)cc1)c1ccc(Br)cc1)C(=O)OCC.Brc1ccc(cc1)[C@H]1O[C@@H]([C@@H](N1c1ccc(OC)cc1)c1ccc(Br)cc1)C(=O)OCC
• Title of publication: Highly diasteroselective intermolecular 1,3-dipolar cycloaddition reactions of carbonyl ylides with aldimines to afford sterically disfavored cis-oxazolidines
• Authors of publication: Xu, Xinfang; Guo, Xin; Han, Xingchun; Yang, Liping; Hu, Wenhao
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 181
• a: 5.8858 ± 0.0003 Å
• b: 9.0384 ± 0.0004 Å
• c: 23.4473 ± 0.0011 Å
• α: 91.943 ± 0.002°
• β: 92.404 ± 0.001°
• γ: 99.656 ± 0.002°
• Cell volume: 1227.54 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No