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Information card for entry 4508715
Preview
| Coordinates | 4508715.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-chloro-3-hydroxypyridine-N-oxide |
|---|---|
| Chemical name | 2-chloro-3-hydroxypyridine-N-oxide |
| Formula | C5 H4 Cl N O2 |
| Calculated formula | C5 H4 Cl N O2 |
| SMILES | Clc1n(cccc1O)=O |
| Title of publication | Using Halogen···Halogen Interactions to Direct Noncentrosymmetric Crystal Packing in Dipolar Organic Molecules |
| Authors of publication | Saha, Binoy K.; Nangia, Ashwini; Nicoud, Jean-François |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 1278 |
| a | 11.2712 ± 0.0014 Å |
| b | 12.7754 ± 0.0016 Å |
| c | 3.7794 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 544.21 ± 0.12 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0607 |
| Weighted residual factors for all reflections included in the refinement | 0.0617 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508715.cif |
| 179623 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87. |
4508715.cif |
| 96881 | 2014-01-29 | cif/ Adding structures of 4508715 via cif-deposit CGI script. |
4508715.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.