Information card for entry 1503749

Structure parameters

• Formula: C51 H63 N3 O
• Calculated formula: C51 H63 N3 O
• SMILES: c1(c(cc(cc1[C@@H]1c2n([C@H]3[C@@H](CCCC3)N1)c(c[n+]2C(C)C)c1ccccc1)C(C)(C)C)C(C)(C)C)[O-].c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Addition of N-heterocyclic carbenes to imines: phenoxide assisted deprotonation of an imidazolium moiety and generation of breslow intermediates derived from imines.
• Authors of publication: Simonovic, Stevan; Frison, Jean-Cédric; Koyuncu, Hasan; Whitwood, Adrian C.; Douthwaite, Richard E.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 245 - 247
• a: 10.7995 ± 0.0007 Å
• b: 17.4049 ± 0.0012 Å
• c: 22.8146 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4288.3 ± 0.5 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No