Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020552
Preview
| Coordinates | 2020552.cif |
|---|---|
| Structure factors | 2020552.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Amino-<i>N</i>-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide–3,5-dinitrobenzoic acid (1/1) |
|---|---|
| Formula | C18 H17 N5 O9 S |
| Calculated formula | C18 H17 N5 O9 S |
| SMILES | c1(ccc(cc1)N)S(=O)(=O)Nc1onc(c1C)C.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)O |
| Title of publication | Different acid–base behaviour of a pyrazole and an isoxazole with organic acids: crystal and molecular structures of the salt 3-(4-fluorophenyl)-1<i>H</i>-pyrazolium 2,4,6-trinitrophenolate and of the cocrystal 4-amino-<i>N</i>-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide–3,5-dinitrobenzoic acid (1/1) |
| Authors of publication | Girisha, Marisiddaiah; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| a | 7.8189 ± 0.0004 Å |
| b | 8.6727 ± 0.0005 Å |
| c | 15.9304 ± 0.001 Å |
| α | 96.439 ± 0.005° |
| β | 94.458 ± 0.005° |
| γ | 107.477 ± 0.005° |
| Cell volume | 1016.79 ± 0.11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020552.cif 2020552.hkl |
| 184413 | 2016-07-13 | cif/ hkl/ Adding structures of 2020551, 2020552 via cif-deposit CGI script. |
2020552.cif 2020552.hkl |
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.