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Information card for entry 7223730
Preview
| Coordinates | 7223730.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1:1 cocrystal of Aripiprazole Resorcinol |
|---|---|
| Formula | C29 H33 Cl2 N3 O4 |
| Calculated formula | C29 H33 Cl2 N3 O4 |
| SMILES | C1(=O)CCc2c(cc(cc2)OCCCCN2CCN(CC2)c2c(c(ccc2)Cl)Cl)N1.c1(cc(ccc1)O)O |
| Title of publication | Correlating the melting point alteration with the supramolecular structure in aripiprazole drug cocrystals |
| Authors of publication | Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 6 |
| Pages of publication | 1024 |
| a | 14.7282 ± 0.0012 Å |
| b | 9.882 ± 0.0008 Å |
| c | 20.8815 ± 0.0014 Å |
| α | 90° |
| β | 111.174 ± 0.005° |
| γ | 90° |
| Cell volume | 2834 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7223730.cif |
| 175959 | 2016-02-05 | cif/ Updating files of 7223729, 7223730, 7223731, 7223732, 7223733 Original log message: Adding full bibliography for 7223729--7223733.cif. |
7223730.cif |
| 173542 | 2016-01-06 | cif/ Adding structures of 7223729, 7223730, 7223731, 7223732, 7223733 via cif-deposit CGI script. |
7223730.cif |
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Users of the data should acknowledge the original authors of the
structural data.