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Information card for entry 2020281
Preview
| Coordinates | 2020281.cif |
|---|---|
| Structure factors | 2020281.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Pyrazine-2-carboxamido)benzoic acid |
|---|---|
| Formula | C12 H9 N3 O3 |
| Calculated formula | C12 H9 N3 O3 |
| SMILES | O=C(O)c1ccc(NC(=O)c2nccnc2)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 | 6.0535 ± 0.0005 Å |
| b | 7.4159 ± 0.0006 Å |
| c | 13.2548 ± 0.001 Å |
| α | 85.612 ± 0.005° |
| β | 81.9 ± 0.005° |
| γ | 66.398 ± 0.005° |
| Cell volume | 539.69 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0785 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1221 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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 |
2020281.cif 2020281.hkl |
| 169773 | 2015-10-28 | cif/ hkl/ Adding structures of 2020280, 2020281 via cif-deposit CGI script. |
2020281.cif 2020281.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.