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Information card for entry 1517279
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| Coordinates | 1517279.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Codeine Hydrochloride Anhydrate I |
|---|---|
| Chemical name | (5a,6a)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol hydrochloride |
| Formula | C18 H22 Cl N O3 |
| Calculated formula | C18 H22 Cl N O3 |
| SMILES | [Cl-].O1[C@@H]2[C@@]34c5c1c(OC)ccc5C[C@@H]([NH+](CC3)C)[C@@H]4C=C[C@@H]2O |
| 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 | 7.14435 ± 0.00017 Å |
| b | 13.2304 ± 0.0003 Å |
| c | 16.5408 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1563.48 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.032 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517279.cif |
| 123073 | 2014-09-06 | cif/ Updating files of 1517277, 1517278, 1517279, 1517280, 1517281 Original log message: Adding full bibliography for 1517277--1517281.cif. |
1517279.cif |
| 121078 | 2014-08-02 | cif/ Adding structures of 1517277, 1517278, 1517279, 1517280, 1517281 via cif-deposit CGI script. |
1517279.cif |
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Users of the data should acknowledge the original authors of the
structural data.