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Information card for entry 4027371
Preview
| Coordinates | 4027371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | in manuscript 7m |
|---|---|
| Formula | C12 H7 F6 N O3 |
| Calculated formula | C12 H7 F6 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 | 11.553 ± 0.0002 Å |
| b | 14.4441 ± 0.0003 Å |
| c | 18.2458 ± 0.0003 Å |
| α | 69.634 ± 0.001° |
| β | 78.432 ± 0.001° |
| γ | 69.941 ± 0.001° |
| Cell volume | 2669.83 ± 0.09 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0836 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1356 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
4027371.cif |
| 178452 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73. |
4027371.cif |
| 81453 | 2013-04-15 | cif/ Adding structures of 4027371 via cif-deposit CGI script. |
4027371.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.