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Information card for entry 7115393
Preview
| Coordinates | 7115393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H13 Br N4 O2 |
|---|---|
| Calculated formula | C13 H13 Br N4 O2 |
| SMILES | Brc1ccc(c2nnn(C(=O)N3CCOCC3)c2)cc1 |
| Title of publication | 1,2,3-Triazoles from carbonyl azides and alkynes: filling the gap |
| Authors of publication | Estela Haldon; Eleuterio Alvarez; M. Carmen Nicasio; Pedro J. Perez |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 8978 |
| a | 28.3878 ± 0.0014 Å |
| b | 5.0616 ± 0.0003 Å |
| c | 18.7871 ± 0.0012 Å |
| α | 90° |
| β | 95.781 ± 0.003° |
| γ | 90° |
| Cell volume | 2685.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7115393.cif |
| 180267 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/53. |
7115393.cif |
| 124272 | 2014-09-26 | cif/ Adding structures of 7115392, 7115393, 7115394, 7115395 via cif-deposit CGI script. |
7115393.cif |
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Users of the data should acknowledge the original authors of the
structural data.