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Information card for entry 7152026
Preview
| Coordinates | 7152026.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H15.5 N6 O2.75 |
|---|---|
| Calculated formula | C9 H15.5 N6 O2.75 |
| SMILES | O=n1c(N)c(N=O)c(N2CCCCC2)nc1N.O |
| Title of publication | Aromatic C-nitrosation of a bioactive molecule. Nitrosation of minoxidil. |
| Authors of publication | González-Jiménez, Mario; Arenas-Valgañón, Jorge; Calle, Emilio; Casado, Julio |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 22 |
| Pages of publication | 7680 - 7684 |
| a | 10.2884 ± 0.0003 Å |
| b | 13.649 ± 0.0003 Å |
| c | 18.6062 ± 0.0005 Å |
| α | 110.437 ± 0.002° |
| β | 95.594 ± 0.002° |
| γ | 91.674 ± 0.002° |
| Cell volume | 2431.07 ± 0.12 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152026.cif |
| 180306 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/20. |
7152026.cif |
| 123941 | 2014-09-17 | cif/7 Fixing Z value and formulae for several entries |
7152026.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152026.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7152026.cif |
| 30112 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7152026 via cif-deposit CGI script. |
7152026.cif |
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Users of the data should acknowledge the original authors of the
structural data.