Information card for entry 1503750

Structure parameters

• Formula: C25 H28 N4 O3
• Calculated formula: C25 H28 N4 O3
• SMILES: c1([O-])ccc(cc1[C@H]1c2n(c(c[n+]2C(C)C)c2ccccc2)[C@H]2[C@@H](CCCC2)N1)N(=O)=O
• 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: 9.53356 ± 0.00012 Å
• b: 8.72657 ± 0.0001 Å
• c: 13.20228 ± 0.00016 Å
• α: 90°
• β: 91.5371 ± 0.0011°
• γ: 90°
• Cell volume: 1097.97 ± 0.02 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No