Information card for entry 7155436

Structure parameters

• Formula: C16 H18 Br N O2
• Calculated formula: C16 H18 Br N O2
• SMILES: Brc1cc(C2([C@H]3[C@@H]2C(=O)N(C3=O)C(C)(C)C)C)ccc1.Brc1cc(C2([C@@H]3[C@H]2C(=O)N(C3=O)C(C)(C)C)C)ccc1
• Title of publication: Synthesis of 3-azabicyclo[3.1.0]hexane derivatives via palladium-catalyzed cyclopropanation of maleimides with N-tosylhydrazones: practical and facile access to CP-866,087.
• Authors of publication: Chen, Pengquan; Zhu, Chuanle; Zhu, Rui; Lin, Zhiming; Wu, Wanqing; Jiang, Huanfeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1228 - 1235
• a: 6.9645 ± 0.0014 Å
• b: 14.893 ± 0.003 Å
• c: 14.57 ± 0.003 Å
• α: 90°
• β: 101.19 ± 0.03°
• γ: 90°
• Cell volume: 1482.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No