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Information card for entry 1505000
Preview
| Coordinates | 1505000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H13 N5 O2 |
|---|---|
| Calculated formula | C12 H13 N5 O2 |
| SMILES | O=NN1C(=NCC1)/C(=N\O)c1ccccc1.N#CC |
| Title of publication | A diazonium ion cascade from the nitrosation of tolazoline, an imidazoline-containing drug. |
| Authors of publication | Loeppky, Richard N.; Shi, Jianzheng; Barnes, Charles L.; Geddam, Sailaja |
| Journal of publication | Chemical research in toxicology |
| Year of publication | 2008 |
| Journal volume | 21 |
| Journal issue | 2 |
| Pages of publication | 295 - 307 |
| a | 16.0664 ± 0.0016 Å |
| b | 37.184 ± 0.004 Å |
| c | 9.0903 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5430.7 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
1505000.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. |
1505000.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. |
1505000.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505000.cif |
| 44426 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 1505000, 1505001, 1505002, 1505003 via cif-deposit CGI script. |
1505000.cif |
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Users of the data should acknowledge the original authors of the
structural data.