Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4508156
Preview
| Coordinates | 4508156.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2Z)-3-(5-isopropyl-1,3,4-oxadiazol-2-yl)propenoic acid |
|---|---|
| Formula | C8 H10 N2 O3 |
| Calculated formula | C8 H10 N2 O3 |
| SMILES | c1(/C=C\C(=O)O)oc(C(C)C)nn1 |
| Title of publication | 1,3,4-Oxadiazoles for Crystal Engineering. Convenient Synthesis and Self-Assembly: Nonchiral Chains versus Chiral Helices |
| Authors of publication | Gutov, Oleksii V. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3953 |
| a | 7.901 ± 0.002 Å |
| b | 9.8 ± 0.003 Å |
| c | 12.291 ± 0.003 Å |
| α | 92.926 ± 0.016° |
| β | 91.192 ± 0.015° |
| γ | 105.216 ± 0.015° |
| Cell volume | 916.6 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1462 |
| Residual factor for significantly intense reflections | 0.1102 |
| Weighted residual factors for significantly intense reflections | 0.2918 |
| Weighted residual factors for all reflections included in the refinement | 0.3263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508156.cif |
| 179617 | 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 4/50/81. |
4508156.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4508156.cif |
| 88856 | 2013-10-09 | cif/ Adding structures of 4508156 via cif-deposit CGI script. |
4508156.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.