Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7218717
Preview
| Coordinates | 7218717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | melatoninpimelic acid cocrystal |
|---|---|
| Formula | C20 H28 N2 O6 |
| Calculated formula | C20 H28 N2 O6 |
| SMILES | OC(=O)CCCCCC(=O)O.O=C(NCCc1c2cc(OC)ccc2[nH]c1)C |
| Title of publication | Thermodynamics and preliminary pharmaceutical characterization of a melatonin–pimelic acid cocrystal prepared by a melt crystallization method |
| Authors of publication | Yan, Yan; Chen, Jia-Mei; Lu, Tong-Bu |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 3 |
| Pages of publication | 612 |
| a | 5.2497 ± 0.0003 Å |
| b | 49.977 ± 0.002 Å |
| c | 7.6897 ± 0.0005 Å |
| α | 90° |
| β | 104.573 ± 0.006° |
| γ | 90° |
| Cell volume | 1952.6 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7218717.cif |
| 180518 | 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 7/21/87. |
7218717.cif |
| 133193 | 2015-03-06 | cif/ Updating files of 7218717 Original log message: Adding full bibliography for 7218717.cif. |
7218717.cif |
| 126650 | 2014-11-08 | cif/ Adding structures of 7218717 via cif-deposit CGI script. |
7218717.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.