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Information card for entry 4512558
Preview
| Coordinates | 4512558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H10 N4 O3 |
|---|---|
| Calculated formula | C11 H10 N4 O3 |
| SMILES | C(=O)(c1cnccn1)O.C(=O)(c1ccncc1)N |
| Title of publication | Differential Cocrystallization Behavior of Isomeric Pyridine Carboxamides toward Antitubercular Drug Pyrazinoic Acid |
| Authors of publication | Prasad, Karothu Durga; Cherukuvada, Suryanarayan; Ganduri, Ramesh; Stephen, L. Devaraj; Perumalla, Sravankumar; Guru Row, Tayur N. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 2 |
| Pages of publication | 858 |
| a | 7.7932 ± 0.0005 Å |
| b | 8.0164 ± 0.0005 Å |
| c | 10.2555 ± 0.0007 Å |
| α | 76.952 ± 0.005° |
| β | 77.24 ± 0.005° |
| γ | 61.961 ± 0.006° |
| Cell volume | 545.97 ± 0.07 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 | 0.0417 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179672 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25. |
4512558.cif |
| 132765 | 2015-03-04 | cif/ Updating files of 4512557, 4512558, 4512559, 4512560, 4512561 Original log message: Adding full bibliography for 4512557--4512561.cif. |
4512558.cif |
| 129738 | 2015-01-17 | cif/ Adding structures of 4512558 via cif-deposit CGI script. |
4512558.cif |
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Users of the data should acknowledge the original authors of the
structural data.