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Information card for entry 1505297
Preview
| Coordinates | 1505297.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H12 Br2 N2 O2 |
|---|---|
| Calculated formula | C13 H12 Br2 N2 O2 |
| SMILES | Brc1c(Br)n(c(c1)C(=O)N)COCc1ccccc1 |
| Title of publication | A new total synthesis of the zinc matrixmetalloproteinase inhibitor ageladine A featuring a biogenetically patterned 6pi-2-azatriene electrocyclization. |
| Authors of publication | Meketa, Matthew L.; Weinreb, Steven M. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 853 - 855 |
| a | 5.811 ± 0.003 Å |
| b | 20.027 ± 0.01 Å |
| c | 12.31 ± 0.005 Å |
| α | 90° |
| β | 113.28 ± 0.02° |
| γ | 90° |
| Cell volume | 1316 ± 1.1 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1505297.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. |
1505297.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. |
1505297.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505297.cif |
| 45495 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505297 via cif-deposit CGI script. |
1505297.cif |
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Users of the data should acknowledge the original authors of the
structural data.