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Information card for entry 4510482
Preview
| Coordinates | 4510482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Blonanserinium nicotinate salt |
|---|---|
| Chemical name | (2-(4-ethyl-l-piperazinyl)-4-(4-fluorophenyl)-5, 6, 7, 8, 9, 10-hexahydrocycloocta[ b]-pyridine)-Pyridine-3-carboxylic acid |
| Formula | C29 H35 F N4 O2 |
| Calculated formula | C29 H35 F N4 O2 |
| SMILES | N1(c2cc(c3ccc(F)cc3)c3c(n2)CCCCCC3)CC[NH+](CC1)CC.[O-]C(=O)c1cnccc1 |
| 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 | 12.2184 ± 0.0012 Å |
| b | 11.6715 ± 0.0009 Å |
| c | 18.5188 ± 0.0017 Å |
| α | 90° |
| β | 94.867 ± 0.008° |
| γ | 90° |
| Cell volume | 2631.4 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1672 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.872 |
| 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. |
4510482.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. |
4510482.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. |
4510482.cif |
| 111420 | 2014-04-23 | cif/ Adding structures of 4510482 via cif-deposit CGI script. |
4510482.cif |
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