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Information card for entry 4507712
Preview
| Coordinates | 4507712.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H25 Cl2 N3 O2 |
|---|---|
| Calculated formula | C23 H25 Cl2 N3 O2 |
| SMILES | c1(c(cccc1N1CCN(CC1)CCCCOc1ccc2ccc(=O)[nH]c2c1)Cl)Cl |
| Title of publication | Polymorphism of Dehydro-Aripiprazole, the Active Metabolite of the Antipsychotic Drug Aripiprazole (Abilify) |
| Authors of publication | Zeidan, Tarek A.; Trotta, Jacob T.; Chiarella, Renato A.; Oliveira, Mark A.; Hickey, Magali B.; Almarsson, Örn; Remenar, Julius F. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 2036 |
| a | 16.3186 ± 0.0003 Å |
| b | 7.0532 ± 0.0001 Å |
| c | 19.1212 ± 0.0003 Å |
| α | 90° |
| β | 105.894 ± 0.001° |
| γ | 90° |
| Cell volume | 2116.68 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0368 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179613 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77. |
4507712.cif |
| 132049 | 2015-02-19 | cif/4/50/77/ (antanas@koala.ibt.lt) Removing a duplicate author name from CIFs 4507711, 4507712, 4507713, 4507714, 4507715. |
4507712.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4507712.cif |
| 85640 | 2013-05-07 | cif/ Adding structures of 4507710, 4507711, 4507712, 4507713, 4507714, 4507715 via cif-deposit CGI script. |
4507712.cif |
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Users of the data should acknowledge the original authors of the
structural data.