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Information card for entry 2020280
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| Coordinates | 2020280.cif |
|---|---|
| Structure factors | 2020280.hkl |
| Original IUCr paper | HTML |
| Common name | Pyrazinamide‒<i>p</i>-aminobenzoic acid (1/1) |
|---|---|
| Chemical name | Pyrazine-2-carboxamide‒4-aminobenzoic acid (1/1) |
| Formula | C12 H12 N4 O3 |
| Calculated formula | C12 H12 N4 O3 |
| SMILES | O=C(N)c1nccnc1.OC(=O)c1ccc(N)cc1 |
| Title of publication | Crystal structures of the pyrazinamide‒<i>p</i>-aminobenzoic acid (1/1) cocrystal and the transamidation reaction product 4-(pyrazine-2-carboxamido)benzoic acid in the molten state |
| Authors of publication | Thorat, Shridhar H.; Sahu, Sanjay Kumar; Gonnade, Rajesh G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| a | 7.9293 ± 0.0008 Å |
| b | 15.1231 ± 0.0016 Å |
| c | 10.249 ± 0.0012 Å |
| α | 90° |
| β | 100.862 ± 0.006° |
| γ | 90° |
| Cell volume | 1207 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181872 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020280.cif 2020280.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020280.cif 2020280.hkl |
| 169773 | 2015-10-28 | cif/ hkl/ Adding structures of 2020280, 2020281 via cif-deposit CGI script. |
2020280.cif 2020280.hkl |
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Users of the data should acknowledge the original authors of the
structural data.