Information card for entry 1519390

Structure parameters

• Formula: C55 H72 N2 O6
• Calculated formula: C55 H72 N2 O6
• SMILES: O=C(OC)[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.O1CCCC1.O1CCCC1.O=C(OC)[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.O1CCCC1.O1CCCC1
• 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: 12.309 ± 0.0019 Å
• b: 37.444 ± 0.007 Å
• c: 10.6821 ± 0.0017 Å
• α: 90°
• β: 91.78 ± 0.008°
• γ: 90°
• Cell volume: 4921 ± 1.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1409
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No