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Information card for entry 4124596
Preview
| Coordinates | 4124596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H9 Br3 N2 O2 |
|---|---|
| Calculated formula | C15 H9 Br3 N2 O2 |
| SMILES | c1(c(Br)c(O)c(Br)cc1Br)n1c(=O)c2ccccc2nc1C |
| Title of publication | Enantioselective Synthesis of 3-Arylquinazolin-4(3H)-ones via Peptide-Catalyzed Atroposelective Bromination. |
| Authors of publication | Diener, Matthew E.; Metrano, Anthony J.; Kusano, Shuhei; Miller, Scott J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 38 |
| Pages of publication | 12369 - 12377 |
| a | 8.9891 ± 0.0002 Å |
| b | 9.6537 ± 0.0002 Å |
| c | 10.6551 ± 0.0008 Å |
| α | 72.352 ± 0.005° |
| β | 73.504 ± 0.005° |
| γ | 63.788 ± 0.004° |
| Cell volume | 778.24 ± 0.07 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124596.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124596.cif |
| 159594 | 2015-10-05 | cif/ Adding structures of 4124596 via cif-deposit CGI script. |
4124596.cif |
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Users of the data should acknowledge the original authors of the
structural data.