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Information card for entry 8103081
Preview
| Coordinates | 8103081.cif |
|---|---|
| External links | PubChem |
| Chemical name | N-(2-methyl-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzamide |
|---|---|
| Formula | C13 H15 N3 O2 S |
| Calculated formula | C13 H15 N3 O2 S |
| SMILES | N1N=C(OC1=S)[C@@H](NC(=O)c1ccccc1)C(C)C |
| Title of publication | Crystal structure of N-(2-methyl-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzamide, C13H15N3O2S |
| Authors of publication | Ling-Dong Wang; Cheng-Tao Feng; Jian Liu; Yu-Gang Yan; Shao-Hua Li |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 1 |
| Pages of publication | 45 |
| a | 9.0513 ± 0.001 Å |
| b | 9.5851 ± 0.0012 Å |
| c | 9.153 ± 0.0011 Å |
| α | 90° |
| β | 114.466 ± 0.001° |
| γ | 90° |
| Cell volume | 722.79 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0661 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections included in the refinement | 0.0503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103081.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103081.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103081.cif |
| 28990 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103081 via cif-deposit CGI script. |
8103081.cif |
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