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Information card for entry 1517281
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Coordinates | 1517281.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Ethylmorphine Hydrochloride Dihydrate |
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Chemical name | (5a,6a)-7,8-didehydro-4,5-epoxy-3-ethoxy-17-methylmorphinan-6-ol hydrochloride dihydrate |
Formula | C19 H28 Cl N O5 |
Calculated formula | C19 H28 Cl N O5 |
SMILES | c1cc(c2c3c1C[C@@H]1[C@@H]4C=C[C@@H]([C@@H]([C@]34CC[NH+]1C)O2)O)OCC.[Cl-].O.O |
Title of publication | Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches. |
Authors of publication | Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J. |
Journal of publication | Molecular pharmaceutics |
Year of publication | 2014 |
Journal volume | 11 |
Journal issue | 9 |
Pages of publication | 3145 - 3163 |
a | 6.8715 ± 0.0002 Å |
b | 13.3924 ± 0.0004 Å |
c | 20.4176 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1878.95 ± 0.09 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.043 |
Residual factor for significantly intense reflections | 0.0397 |
Weighted residual factors for significantly intense reflections | 0.1055 |
Weighted residual factors for all reflections included in the refinement | 0.1085 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1517281.html
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