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Information card for entry 4511242
Preview
| Coordinates | 4511242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1:1 salt of HAL and CSA |
|---|---|
| Formula | C27 H36 Cl F N2 O5 S |
| Calculated formula | C27 H36 Cl F N2 O5 S |
| SMILES | S(=O)(=O)(NC1CCCCC1)[O-].Clc1ccc(C2(O)CC[NH+](CC2)CCCC(=O)c2ccc(F)cc2)cc1 |
| Title of publication | Pharmaceutical Salts of Haloperidol with Some Carboxylic Acids and Artificial Sweeteners: Hydrate Formation, Polymorphism, and Physicochemical Properties |
| Authors of publication | Aitipamula, Srinivasulu; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2542 |
| a | 8.4571 ± 0.0017 Å |
| b | 9.768 ± 0.002 Å |
| c | 17.989 ± 0.004 Å |
| α | 87.28 ± 0.03° |
| β | 86.32 ± 0.03° |
| γ | 68.48 ± 0.03° |
| Cell volume | 1379.2 ± 0.6 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0756 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.1783 |
| Weighted residual factors for all reflections included in the refinement | 0.1829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179659 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12. |
4511242.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4511242.cif |
| 115531 | 2014-06-04 | cif/ Adding structures of 4511235, 4511236, 4511237, 4511238, 4511239, 4511240, 4511241, 4511242, 4511243, 4511244 via cif-deposit CGI script. |
4511242.cif |
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Users of the data should acknowledge the original authors of the
structural data.