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Information card for entry 2240365
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| Coordinates | 2240365.cif |
|---|---|
| Structure factors | 2240365.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Amoxapine acetate acetic acid monosolvate cyclohexane hemisolvate |
|---|---|
| Chemical name | 4-(2-Chlorodibenzo[<i>b</i>,<i>f</i>][1,4]oxazepin-11-yl)piperazin-1-ium acetate–acetic acid–cyclohexane (2/2/1) |
| Formula | C24 H30 Cl N3 O5 |
| Calculated formula | C24 H30 Cl N3 O5 |
| SMILES | CC(=O)[O-].C(=O)(C)O.C1CCCCC1.c12c(ccc(c2)Cl)Oc2c(N=C1N1CC[NH2+]CC1)cccc2 |
| Title of publication | Crystal structure of a mixed solvated form of amoxapine acetate |
| Authors of publication | Bhardwaj, Rajni M.; Raval, Vishal; Oswald, Iain D. H.; Florence, Alastair J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 139 - 141 |
| a | 21.0726 ± 0.0012 Å |
| b | 6.0393 ± 0.0003 Å |
| c | 18.6087 ± 0.001 Å |
| α | 90° |
| β | 92.096 ± 0.002° |
| γ | 90° |
| Cell volume | 2366.6 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240365.cif 2240365.hkl |
| 181903 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240365.cif 2240365.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240365.cif 2240365.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240365.cif 2240365.hkl |
| 129515 | 2015-01-11 | cif/ hkl/ Adding structures of 2240365 via cif-deposit CGI script. |
2240365.cif 2240365.hkl |
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Users of the data should acknowledge the original authors of the
structural data.