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Information card for entry 4508154
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| Coordinates | 4508154.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)propanoic acid |
|---|---|
| Formula | C8 H10 N2 O3 |
| Calculated formula | C8 H10 N2 O3 |
| SMILES | C(Cc1oc(C2CC2)nn1)C(=O)O |
| 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 | 5.088 ± 0.0002 Å |
| b | 11.8516 ± 0.0004 Å |
| c | 14.0429 ± 0.0005 Å |
| α | 90° |
| β | 95.921 ± 0.002° |
| γ | 90° |
| Cell volume | 842.28 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| 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 |
|---|---|---|---|
| 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. |
4508154.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. |
4508154.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. |
4508154.cif |
| 88852 | 2013-10-09 | cif/ Adding structures of 4508154 via cif-deposit CGI script. |
4508154.cif |
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Users of the data should acknowledge the original authors of the
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