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Information card for entry 1545548
Preview
| Coordinates | 1545548.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H23 Cl F N O2 |
|---|---|
| Calculated formula | C21 H23 Cl F N O2 |
| SMILES | c1(ccc(cc1)C1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)O)Cl |
| Title of publication | Continuous Preparation of 1:1 Haloperidol-Maleic Acid Salt by a Novel Solvent-Free Method Using a Twin Screw Melt Extruder. |
| Authors of publication | Lee, Hung Lin; Vasoya, Jaydip M.; Cirqueira, Marilia de Lima; Yeh, Kuan Lin; Lee, Tu; Serajuddin, Abu T. M. |
| Journal of publication | Molecular pharmaceutics |
| Year of publication | 2017 |
| Journal volume | 14 |
| Journal issue | 4 |
| Pages of publication | 1278 - 1291 |
| a | 7.7503 ± 0.0003 Å |
| b | 8.9174 ± 0.0004 Å |
| c | 26.8821 ± 0.0011 Å |
| α | 90° |
| β | 90.435 ± 0.002° |
| γ | 90° |
| Cell volume | 1857.84 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0422 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545548.cif |
| 194862 | 2017-04-04 | cif/ Updating files of 1545548 Original log message: Adding full bibliography for 1545548.cif. |
1545548.cif |
| 194170 | 2017-03-11 | cif/ Adding structures of 1545548 via cif-deposit CGI script. |
1545548.cif |
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Users of the data should acknowledge the original authors of the
structural data.