Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7212465
Preview
| Coordinates | 7212465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (2,4-dihydroxybenzoic acid).(isonicotinic acid hydrazide) |
|---|---|
| Chemical name | (2,4-dihydroxybenzoic acid).(isonicotinic acid hydrazide) |
| Formula | C13 H13 N3 O5 |
| Calculated formula | C13 H13 N3 O5 |
| SMILES | c1(ccncc1)C(=O)NN.c1(ccc(cc1O)O)C(=O)O |
| Title of publication | One-pot covalent and supramolecular synthesis of pharmaceutical co-crystals using the API isoniazid: a potential supramolecular reagent |
| Authors of publication | Lemmerer, Andreas; Bernstein, Joel; Kahlenberg, Volker |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 2856 |
| a | 8.1931 ± 0.0004 Å |
| b | 5.0698 ± 0.0002 Å |
| c | 30.2815 ± 0.0013 Å |
| α | 90° |
| β | 94.923 ± 0.004° |
| γ | 90° |
| Cell volume | 1253.17 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180455 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/24. |
7212465.cif |
| 93033 | 2014-01-12 | cif/ Adding structures of 7212459, 7212460, 7212461, 7212462, 7212463, 7212464, 7212465, 7212466, 7212467 via cif-deposit CGI script. |
7212465.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.