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Information card for entry 1508903
Preview
| Coordinates | 1508903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H15 Br N2 O2 |
|---|---|
| Calculated formula | C16 H15 Br N2 O2 |
| SMILES | Brc1c(=O)n2c(cc1)C(=O)N(CC2)CCc1ccccc1 |
| Title of publication | Synthesis of Pyridopyrazine-1,6-diones from 6-Hydroxypicolinic Acids via a One-Pot Coupling/Cyclization Reaction. |
| Authors of publication | Tran, Tuan P.; Mullins, Patrick B.; Am Ende, Christopher W.; Pettersson, Martin |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 642 - 645 |
| a | 15.8197 ± 0.0005 Å |
| b | 12.6493 ± 0.0004 Å |
| c | 7.2819 ± 0.0002 Å |
| α | 90° |
| β | 95.363 ± 0.001° |
| γ | 90° |
| Cell volume | 1450.79 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0474 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.204 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508903.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508903.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508903.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508903.cif |
| 74051 | 2013-02-21 | cif/ Adding structures of 1508903 via cif-deposit CGI script. |
1508903.cif |
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Users of the data should acknowledge the original authors of the
structural data.