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Information card for entry 7212463
Preview
| Coordinates | 7212463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (pimelic acid).(isonicotinic acid hydrazide) |
|---|---|
| Chemical name | (pimelic acid).(isonicotinic acid hydrazide) |
| Formula | C13 H19 N3 O5 |
| Calculated formula | C13 H19 N3 O5 |
| SMILES | c1(ccncc1)C(=O)NN.C(=O)(CCCCCC(=O)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 | 5.1055 ± 0.0005 Å |
| b | 7.4175 ± 0.0006 Å |
| c | 19.3653 ± 0.0015 Å |
| α | 94.328 ± 0.006° |
| β | 93.12 ± 0.006° |
| γ | 103.66 ± 0.007° |
| Cell volume | 708.61 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
7212463.cif |
| 93033 | 2014-01-12 | cif/ Adding structures of 7212459, 7212460, 7212461, 7212462, 7212463, 7212464, 7212465, 7212466, 7212467 via cif-deposit CGI script. |
7212463.cif |
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Users of the data should acknowledge the original authors of the
structural data.