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Information card for entry 2019218
Preview
| Coordinates | 2019218.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (+)-6-aminopenicillanic acid |
|---|---|
| Chemical name | (2<i>S</i>,5<i>R</i>,6<i>R</i>)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| Formula | C8 H12 N2 O3 S |
| Calculated formula | C8 H12 N2 O3 S |
| SMILES | N12[C@H](C(S[C@@H]1[C@@H](C2=O)[NH3+])(C)C)C(=O)[O-] |
| Title of publication | Crystal structure and packing energy calculations of (+)-6-aminopenicillanic acid |
| Authors of publication | Saouane, Sofiane; Buth, Gernot; Fabbiani, Francesca P. A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1238 - 1242 |
| a | 6.1954 ± 0.0004 Å |
| b | 10.4543 ± 0.0007 Å |
| c | 14.7654 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 956.33 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0331 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019218.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019218.cif |
| 91122 | 2013-12-09 | cif/ Adding structures of 2019218 via cif-deposit CGI script. |
2019218.cif |
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Users of the data should acknowledge the original authors of the
structural data.