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Information card for entry 7229763
Preview
| Coordinates | 7229763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2R,6aR,11aS)-methyl 7-methyl-8-oxo-4-(1-phenylethyl) 1H,4-diazabicyclo[5.4.0]undec- 5,9-dione carboxylate |
|---|---|
| Formula | C19 H24 N2 O5 |
| Calculated formula | C19 H24 N2 O5 |
| SMILES | N1[C@H](CN(C(=O)[C@@H]2[C@@H](C)OC(=O)C[C@@H]12)[C@@H](C)c1ccccc1)C(=O)OC |
| Title of publication | An unexpected re-arrangement of the antibiotic carbapenem core to new 1,4-diazepin-5-one scaffolds |
| Authors of publication | Peters, Byron K.; Razuwika, Rufaro; Samipillai, Marivel; Arvidsson, Per I.; Kruger, Hendrik G.; Govender, Thavendran; Naicker, Tricia |
| Journal of publication | RSC Advances |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 190 |
| a | 5.0492 ± 0.0004 Å |
| b | 10.1001 ± 0.0008 Å |
| c | 35.494 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1810.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229763.cif |
| 204390 | 2017-12-20 | cif/ Adding structures of 7229763 via cif-deposit CGI script. |
7229763.cif |
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Users of the data should acknowledge the original authors of the
structural data.