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Information card for entry 4512559
Preview
| Coordinates | 4512559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H11 N5 O4 |
|---|---|
| Calculated formula | C9 H11 N5 O4 |
| SMILES | C(=O)(c1cnccn1)[O-].C1(=CC=[NH+]C(=O)N1)N.O |
| 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 | 5.2384 ± 0.0009 Å |
| b | 28.141 ± 0.005 Å |
| c | 7.8234 ± 0.0013 Å |
| α | 90° |
| β | 91.938 ± 0.014° |
| γ | 90° |
| Cell volume | 1152.6 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1403 |
| Weighted residual factors for all reflections included in the refinement | 0.1547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
4512559.cif |
| 132765 | 2015-03-04 | cif/ Updating files of 4512557, 4512558, 4512559, 4512560, 4512561 Original log message: Adding full bibliography for 4512557--4512561.cif. |
4512559.cif |
| 129739 | 2015-01-17 | cif/ Adding structures of 4512559 via cif-deposit CGI script. |
4512559.cif |
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Users of the data should acknowledge the original authors of the
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