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Information card for entry 4028149
Preview
| Coordinates | 4028149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 N2 O3 |
|---|---|
| Calculated formula | C14 H12 N2 O3 |
| SMILES | O(/N=C(c1cc(N(=O)=O)ccc1)\c1ccccc1)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 | 8.8582 ± 0.0016 Å |
| b | 8.4797 ± 0.0015 Å |
| c | 32.907 ± 0.006 Å |
| α | 90° |
| β | 90.782 ± 0.003° |
| γ | 90° |
| Cell volume | 2471.6 ± 0.8 Å3 |
| Cell temperature | 180 ± 0.5 K |
| Ambient diffraction temperature | 180 ± 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 | 0.1094 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028149.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4028149.cif |
| 94204 | 2014-01-22 | cif/ Adding structures of 4028149 via cif-deposit CGI script. |
4028149.cif |
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Users of the data should acknowledge the original authors of the
structural data.