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Information card for entry 2019223
Preview
| Coordinates | 2019223.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Loxapine succinate monohydrate |
|---|---|
| Chemical name | Bis[4-(2-chlorodibenzo[<i>b</i>,<i>f</i>][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium] succinate succinic acid monosolvate monohydrate |
| Formula | C44 H52 Cl2 N6 O12 |
| Calculated formula | C44 H52 Cl2 N6 O12 |
| SMILES | c1(ccc2c(c1)C(=Nc1c(cccc1)O2)N1CC[NH+](C)CC1)Cl.O.O=C(O)CCC(=O)O.[O-]C(=O)CCC(=O)[O-].c1(ccc2c(c1)C(=Nc1c(cccc1)O2)N1CC[NH+](CC1)C)Cl.O |
| Title of publication | A complementary experimental and computational study of loxapine succinate and its monohydrate |
| Authors of publication | Bhardwaj, Rajni M.; Johnston, Blair F.; Oswald, Iain D. H.; Florence, Alastair J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1273 - 1278 |
| a | 9.4171 ± 0.0006 Å |
| b | 9.7604 ± 0.0007 Å |
| c | 13.7949 ± 0.0009 Å |
| α | 74.708 ± 0.002° |
| β | 86.102 ± 0.002° |
| γ | 65.518 ± 0.002° |
| Cell volume | 1111.86 ± 0.13 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2019223.cif |
| 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. |
2019223.cif |
| 91125 | 2013-12-09 | cif/ Adding structures of 2019223, 2019224 via cif-deposit CGI script. |
2019223.cif |
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Users of the data should acknowledge the original authors of the
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