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Information card for entry 4027366
Preview
| Coordinates | 4027366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | in manuscript 7b |
|---|---|
| Formula | C14.5 H12 Cl N O3 |
| Calculated formula | C14.5 H12 Cl N O3 |
| Title of publication | From Propargylic Amides to Functionalized Oxazoles: Domino Gold Catalysis/Oxidation by Dioxygen |
| Authors of publication | A. Stephen K. Hashmi; Maria Camila Blanco Jaimes; Andreas M. Schuster; Frank Rominger |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 6394 - 6408 |
| a | 13.1264 ± 0.0016 Å |
| b | 20.83 ± 0.003 Å |
| c | 10.1064 ± 0.0012 Å |
| α | 90° |
| β | 109.576 ± 0.002° |
| γ | 90° |
| Cell volume | 2603.6 ± 0.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0999 |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for significantly intense reflections | 0.187 |
| Weighted residual factors for all reflections included in the refinement | 0.2035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4027366.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4027366.cif |
| 81448 | 2013-04-15 | cif/ Adding structures of 4027366 via cif-deposit CGI script. |
4027366.cif |
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Users of the data should acknowledge the original authors of the
structural data.