Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4510483
Preview
| Coordinates | 4510483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Blonanserinium mesylate monohydrate |
|---|---|
| Chemical name | (2-(4-ethyl-l-piperazinyl)-4-(4-fluorophenyl)-5, 6, 7, 8, 9, 10-hexahydrocycloocta[ b]-pyridine)-Methanesulfonic acid-monohydrate |
| Formula | C24 H36 F N3 O4 S |
| Calculated formula | C24 H36 F N3 O4 S |
| SMILES | S(=O)(=O)([O-])C.Fc1ccc(c2c3c(nc(N4CC[NH+](CC)CC4)c2)CCCCCC3)cc1.O |
| Title of publication | High Solubility Crystalline Pharmaceutical Forms of Blonanserin |
| Authors of publication | Maddileti, D.; Swapna, Battini; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2557 |
| a | 6.7308 ± 0.0008 Å |
| b | 10.5808 ± 0.0013 Å |
| c | 34.376 ± 0.004 Å |
| α | 90° |
| β | 91.931 ± 0.002° |
| γ | 90° |
| Cell volume | 2446.8 ± 0.5 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 | 0.0522 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510483.cif |
| 179651 | 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 4/51/04. |
4510483.cif |
| 115663 | 2014-06-05 | cif/ Updating files of 4510482, 4510483, 4510484, 4510485, 4510486, 4510487 Original log message: Adding full bibliography for 4510482--4510487.cif. |
4510483.cif |
| 111421 | 2014-04-23 | cif/ Adding structures of 4510483 via cif-deposit CGI script. |
4510483.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.