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Information card for entry 7206667
Preview
Coordinates | 7206667.cif |
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Original paper (by DOI) | HTML |
Common name | Anthranilic acid Pyrazinamide |
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Chemical name | 2-Aminobenzoic acid Pyrazinecarboxamide |
Formula | C12 H12 N4 O3 |
Calculated formula | C12 H12 N4 O3 |
SMILES | O=C(N)c1nccnc1.OC(=O)c1ccccc1N |
Title of publication | Pyrazinamide cocrystals and the search for polymorphs |
Authors of publication | Abourahma, Heba; Cocuzza, Devon S.; Melendez, Jesus; Urban, Jennifer M. |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 21 |
Pages of publication | 6442 |
a | 7.2482 ± 0.001 Å |
b | 7.5827 ± 0.001 Å |
c | 12.2794 ± 0.0016 Å |
α | 77.826 ± 0.002° |
β | 84.096 ± 0.002° |
γ | 63.018 ± 0.002° |
Cell volume | 587.88 ± 0.14 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0877 |
Residual factor for significantly intense reflections | 0.0471 |
Weighted residual factors for significantly intense reflections | 0.1132 |
Weighted residual factors for all reflections included in the refinement | 0.1338 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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