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Information card for entry 2018460
Preview
| Coordinates | 2018460.cif |
|---|---|
| Structure factors | 2018460.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | aripiprazole nitrate |
|---|---|
| Chemical name | 4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7- yl)oxy]butyl}piperazin-1-ium nitrate |
| Formula | C23 H28 Cl2 N4 O5 |
| Calculated formula | C23 H28 Cl2 N4 O5 |
| SMILES | Clc1c(N2CC[NH+](CC2)CCCCOc2cc3NC(=O)CCc3cc2)cccc1Cl.N(=O)(=O)[O-] |
| Title of publication | Aripiprazole salts. I. Aripiprazole nitrate |
| Authors of publication | Freire, Eleonora; Polla, Griselda; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o170 - o173 |
| a | 8.4644 ± 0.0002 Å |
| b | 19.8264 ± 0.0005 Å |
| c | 27.9406 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4689 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018460.cif 2018460.hkl |
| 180853 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018460.cif 2018460.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018460.cif 2018460.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018460.cif 2018460.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018460.cif 2018460.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018460.cif 2018460.hkl |
| 55643 | 2012-05-05 | cif/ Adding structures of 2018460 via cif-deposit CGI script. |
2018460.cif |
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Users of the data should acknowledge the original authors of the
structural data.