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Information card for entry 2242589
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| Coordinates | 2242589.cif |
|---|---|
| Structure factors | 2242589.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Tebipenem |
|---|---|
| Chemical name | (2,2-Dimethylpropanoyloxy)methyl (4<i>R</i>,5<i>S</i>,6<i>S</i>)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-\ 3-yl]sulfanyl}-6-[(1<i>R</i>)-1-hydroxyethyl]-4-methyl-7-oxo-1-\ azabicyclo[3.2.0]hept-2-ene-2-carboxylate |
| Formula | C22 H31 N3 O6 S2 |
| Calculated formula | C22 H31 N3 O6 S2 |
| SMILES | S(C1=C(N2C(=O)[C@@H]([C@H]2[C@H]1C)[C@H](O)C)C(=O)OCOC(=O)C(C)(C)C)C1CN(C1)C1SCCN=1 |
| Title of publication | Crystal structure of tebipenem pivoxil |
| Authors of publication | Tang, Chao; Cai, Li; Liu, Shuai; Zheng, Zhiwei; Li, Gen; Chen, Jianli; Sui, Qiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1215 - 1217 |
| a | 7.7292 ± 0.001 Å |
| b | 7.9892 ± 0.0009 Å |
| c | 11.2035 ± 0.0013 Å |
| α | 108.3 ± 0.007° |
| β | 92.553 ± 0.007° |
| γ | 101.499 ± 0.008° |
| Cell volume | 639.36 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242589.cif 2242589.hkl |
| 209714 | 2018-08-15 | cif/ hkl/ Adding structures of 2242589 via cif-deposit CGI script. |
2242589.cif 2242589.hkl |
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Users of the data should acknowledge the original authors of the
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