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Information card for entry 2240365
Preview
Coordinates | 2240365.cif |
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Structure factors | 2240365.hkl |
Original IUCr paper | HTML |
Common name | Amoxapine acetate acetic acid monosolvate cyclohexane hemisolvate |
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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 |
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Users of the data should acknowledge the original authors of the
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