Information card for entry 1553059

Structure parameters

• Formula: C17 H18 Br N O5
• Calculated formula: C17 H18 Br N O5
• SMILES: Brc1ccc([C@@H]2[C@@]3(C(=O)C[C@H]([C@H]2N(=O)=O)CC3)C(=O)OCC)cc1
• Title of publication: Enantioselective synthesis of bicyclo[2.2.2]octane-1-carboxylates under metal free conditions
• Authors of publication: Li, Ying-Zi; Wang, Jie; Sun, Wang-Bin; Shan, Yi-Fan; Sun, Bing-Feng; Lin, Guo-Qiang; Zou, Jian-Ping
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 274
• a: 6.6023 ± 0.0006 Å
• b: 7.8736 ± 0.0007 Å
• c: 32.754 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1702.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No