Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7243994
Preview
| Coordinates | 7243994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H20 N2 O6 |
|---|---|
| Calculated formula | C21 H20 N2 O6 |
| SMILES | Oc1c(c(O)cc(O)c1)C(=O)CCc1ccc(O)cc1.O=C(N)c1cnccc1 |
| Title of publication | Polymorphism and distinct physicochemical properties of the phloretin–nicotinamide cocrystal |
| Authors of publication | Aitipamula, Srinivasulu; Shan, Loke Pei; Gupta, Krishna M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 3 |
| Pages of publication | 560 - 570 |
| a | 7.5119 ± 0.0001 Å |
| b | 7.5163 ± 0.0002 Å |
| c | 17.4195 ± 0.0003 Å |
| α | 90° |
| β | 101.945 ± 0.002° |
| γ | 90° |
| Cell volume | 962.24 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272628 (current) | 2022-02-04 | cif/ Updating files of 7243994 Original log message: Adding full bibliography for 7243994.cif. |
7243994.cif |
| 270989 | 2021-12-03 | cif/ Adding structures of 7243994 via cif-deposit CGI script. |
7243994.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.