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Information card for entry 2237992
Preview
| Coordinates | 2237992.cif |
|---|---|
| Structure factors | 2237992.hkl |
| Original IUCr paper | HTML |
| Common name | N,N-dimethyldehydroabietylamine hydrochloride ethanol solvate |
|---|---|
| Chemical name | 1-[(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]-<i>N</i>,<i>N</i>-dimethylmethanaminium chloride ethanol monosolvate |
| Formula | C24 H42 Cl N O |
| Calculated formula | C24 H42 Cl N O |
| SMILES | [Cl-].[C@]1(CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C)(C)C[NH+](C)C.OCC |
| Title of publication | <i>N</i>,<i>N</i>-Dimethyldehydroabietylammonium chloride ethanol monosolvate |
| Authors of publication | Huang, Xiu-Zhi; Rao, Xiao-Ping; Cui, Yan-Jie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o959 |
| a | 6.056 ± 0.0012 Å |
| b | 10.963 ± 0.002 Å |
| c | 18.554 ± 0.004 Å |
| α | 90° |
| β | 98.62 ± 0.03° |
| γ | 90° |
| Cell volume | 1217.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1174 |
| Residual factor for significantly intense reflections | 0.0735 |
| Weighted residual factors for significantly intense reflections | 0.1665 |
| Weighted residual factors for all reflections included in the refinement | 0.1897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/79. |
2237992.cif 2237992.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237992.cif 2237992.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237992.cif 2237992.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237992.cif 2237992.hkl |
| 86690 | 2013-07-11 | cif/ Adding structures of 2237992 via cif-deposit CGI script. |
2237992.cif |
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