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Information card for entry 7240318
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| Coordinates | 7240318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (DL)-malic acid nicotinamide |
|---|---|
| Chemical name | (R, S)-2-hydroxysuccinic acid nicotinamide |
| Formula | C10 H12 N2 O6 |
| Calculated formula | C10 H12 N2 O6 |
| SMILES | n1cccc(c1)C(=O)N.O=C(O)C(O)CC(=O)O |
| 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 | 18.629 ± 0.003 Å |
| b | 5.2842 ± 0.0008 Å |
| c | 22.841 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2248.5 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| 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 |
|---|---|---|---|
| 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. |
7240318.cif |
| 296876 | 2024-12-16 | cif/7: Fixing Z values and formulae |
7240318.cif |
| 250831 | 2020-04-16 | cif/ Adding structures of 7240318, 7240319, 7240320, 7240321 via cif-deposit CGI script. |
7240318.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.