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Information card for entry 7216178
Preview
| Coordinates | 7216178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H30 N2 O7 |
|---|---|
| Calculated formula | C20 H30 N2 O7 |
| SMILES | O=C([C@@H](NC(=O)c1ccc(C(=O)N[C@H](C(=O)O)[C@H](CC)C)cc1)[C@@H](C)CC)O.O |
| Title of publication | Crystal structures and hydrogen bond analysis of five amino acid conjugates of terephthalic and benzene-1,2,3-tricarboxylic acids |
| Authors of publication | Karmakar, Anirban; Oliver, Clive L.; Platero-Prats, Ana E.; Laurila, Elina; Öhrström, Lars |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 35 |
| Pages of publication | 8243 |
| a | 6.9544 ± 0.0005 Å |
| b | 11.7552 ± 0.0008 Å |
| c | 26.8723 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2196.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1196 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216178.cif |
| 180492 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61. |
7216178.cif |
| 123393 | 2014-09-08 | cif/ Updating files of 7216177, 7216178, 7216179, 7216180, 7216181 Original log message: Adding full bibliography for 7216177--7216181.cif. |
7216178.cif |
| 114586 | 2014-05-28 | cif/ Adding structures of 7216177, 7216178, 7216179, 7216180, 7216181 via cif-deposit CGI script. |
7216178.cif |
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