Information card for entry 1518181

Structure parameters

• Formula: C17 H19 Br2 N O3
• Calculated formula: C17 H19 Br2 N O3
• SMILES: Brc1cc(Br)c2OC[C@@H]3[C@@H](N4[C@H]([C@H]3C(=O)OCC)CCC4)c2c1.Brc1cc(Br)c2OC[C@H]3[C@H](N4[C@@H]([C@@H]3C(=O)OCC)CCC4)c2c1
• Title of publication: Intramolecular [3 + 2]-cycloadditions of azomethine ylides derived from secondary amines via redox-neutral C-H functionalization.
• Authors of publication: Mantelingu, Kempegowda; Lin, Yingfu; Seidel, Daniel
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 5910 - 5913
• a: 10.5493 ± 0.001 Å
• b: 15.5828 ± 0.0015 Å
• c: 21.01 ± 0.002 Å
• α: 90°
• β: 99.522 ± 0.002°
• γ: 90°
• Cell volume: 3406.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No