Information card for entry 1519389

Structure parameters

• Formula: C60 H70 N2 O4
• Calculated formula: C60 H70 N2 O4
• SMILES: O(C(=O)[C@@H](CC(=O)c1ccccc1)[C@H](C=C([O-])C1=[N+](c2c(cccc2C(C)C)C(C)C)CCN1c1c(cccc1C(C)C)C(C)C)c1ccccc1)CC.c1ccccc1.c1ccccc1.O(C(=O)[C@H](CC(=O)c1ccccc1)[C@@H](C=C([O-])C1=[N+](c2c(cccc2C(C)C)C(C)C)CCN1c1c(cccc1C(C)C)C(C)C)c1ccccc1)CC.c1ccccc1.c1ccccc1
• Title of publication: Carbene catalyzed umpolung of α,β-enals: a reactivity study of diamino dienols vs. azolium enolates, and the characterization of advanced reaction intermediates
• Authors of publication: Yatham, Veera Reddy; Neudörfl, Jörg-M.; Schlörer, Nils E.; Berkessel, Albrecht
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 3706
• a: 10.8676 ± 0.0015 Å
• b: 12.3446 ± 0.0016 Å
• c: 19.476 ± 0.003 Å
• α: 75.286 ± 0.007°
• β: 86.422 ± 0.006°
• γ: 86.274 ± 0.008°
• Cell volume: 2518.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1476
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No