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Information card for entry 7240321
Preview
| Coordinates | 7240321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (L)-phenyllactic acid nictonamide |
|---|---|
| Chemical name | (S)-2hyrdoxy-3-phenylpropionic acid nicotinamide |
| Formula | C15 H16 N2 O4 |
| Calculated formula | C15 H16 N2 O4 |
| SMILES | OC(=O)[C@@H](O)Cc1ccccc1.n1ccc(cc1)C(=O)N |
| Title of publication | Invitation to Submit: The Cambridge Structural Database Structural Similarity in Chiral-Achiral Multi-Component Crystals |
| Authors of publication | Scowen, Ian J.; Alomar, Taghrid Saad; Munshi, Tasnim; Seaton, Colin Cormack |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 5.304 ± 0.0002 Å |
| b | 11.4994 ± 0.0004 Å |
| c | 11.748 ± 0.0005 Å |
| α | 80.398 ± 0.003° |
| β | 81.767 ± 0.003° |
| γ | 82.135 ± 0.003° |
| Cell volume | 694.52 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1415 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240321.cif |
| 250831 | 2020-04-16 | cif/ Adding structures of 7240318, 7240319, 7240320, 7240321 via cif-deposit CGI script. |
7240321.cif |
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Users of the data should acknowledge the original authors of the
structural data.