Information card for entry 4028151

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: O(/N=C(c1ccccc1)\C#CC(O)(C)C)C
• Title of publication: Stereospecific Suzuki, Sonogashira, and Negishi Coupling Reactions of N-Alkoxyimidoyl Iodides and Bromides
• Authors of publication: Debra D. Dolliver; Bijay T. Bhattarai; Arjun Pandey; Megan L. Lanier; Amber S. Bordelon; Sarju Adhikari; Jordan A. Dinser; Patrick F. Flowers; Veronica S. Wills; Caroline L. Schneider; Kevin H. Shaughnessy; Jane N. Moore; Steven M. Raders; Timothy S. Snowden; Artie S. McKim; Frank R. Fronczek
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3676 - 3687
• a: 6.063 ± 0.002 Å
• b: 25.888 ± 0.009 Å
• c: 23.133 ± 0.007 Å
• α: 90°
• β: 95.663 ± 0.01°
• γ: 90°
• Cell volume: 3613 ± 2 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.1132
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No