Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4507723
Preview
| Coordinates | 4507723.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H13 N3 O5 |
|---|---|
| Calculated formula | C10 H13 N3 O5 |
| SMILES | O=C(N)c1nccnc1.OC(=O)CCCC(=O)O |
| Title of publication | Pharmaceutical Co-Crystals of Pyrazinecarboxamide (PZA) with Various Carboxylic Acids: Crystallography, Hirshfeld Surfaces, and Dissolution Study |
| Authors of publication | Luo, Yang-Hui; Sun, Bai-Wang |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 2098 |
| a | 11.2 ± 0.002 Å |
| b | 5.052 ± 0.001 Å |
| c | 22.001 ± 0.004 Å |
| α | 90° |
| β | 104.07 ± 0.03° |
| γ | 90° |
| Cell volume | 1207.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1764 |
| Residual factor for significantly intense reflections | 0.0866 |
| Weighted residual factors for significantly intense reflections | 0.1784 |
| Weighted residual factors for all reflections included in the refinement | 0.2175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507723.cif |
| 179613 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77. |
4507723.cif |
| 85648 | 2013-05-07 | cif/ Adding structures of 4507723 via cif-deposit CGI script. |
4507723.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.