Information card for entry 1518182

Structure parameters

• Formula: C28 H27 N O3
• Calculated formula: C28 H27 N O3
• SMILES: O1c2c([C@H]3N4[C@]([C@H]([C@@H]3C1)C(=O)OCC)(c1c(CC4)cccc1)c1ccccc1)cccc2.O1c2c([C@@H]3N4[C@@]([C@@H]([C@H]3C1)C(=O)OCC)(c1c(CC4)cccc1)c1ccccc1)cccc2
• 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: 11.9038 ± 0.0008 Å
• b: 9.3509 ± 0.0006 Å
• c: 20.79 ± 0.0014 Å
• α: 90°
• β: 97.402 ± 0.0014°
• γ: 90°
• Cell volume: 2294.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No