Information card for entry 1518183

Structure parameters

• Formula: C22 H22 Br N O3
• Calculated formula: C22 H22 Br N O3
• SMILES: Brc1cc2[C@H]3N4[C@@H]([C@@H]([C@H]3COc2cc1)C(=O)OCC)c1ccccc1CC4.Brc1cc2[C@@H]3N4[C@H]([C@H]([C@@H]3COc2cc1)C(=O)OCC)c1ccccc1CC4
• 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: 17.7224 ± 0.0017 Å
• b: 12.6053 ± 0.0012 Å
• c: 8.4669 ± 0.0008 Å
• α: 90°
• β: 100.641 ± 0.002°
• γ: 90°
• Cell volume: 1858.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No