Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7240227
Preview
| Coordinates | 7240227.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H18 N2 O4 |
|---|---|
| Calculated formula | C20 H18 N2 O4 |
| SMILES | O=C(O)C(c1ccccc1)CC(=O)O.n1ccc(c2ccncc2)cc1 |
| Title of publication | Melting point‒solubility‒structure correlations in chiral and racemic model cocrystals |
| Authors of publication | Kilinkissa, Ornella E. Y.; Govender, Krishna Kuben; Bathori, Nikoletta B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 9.3729 ± 0.0019 Å |
| b | 18.545 ± 0.004 Å |
| c | 11.135 ± 0.002 Å |
| α | 90° |
| β | 113.89 ± 0.03° |
| γ | 90° |
| Cell volume | 1769.7 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249813 (current) | 2020-03-28 | cif/ Adding structures of 7240223, 7240224, 7240225, 7240226, 7240227 via cif-deposit CGI script. |
7240227.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.