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Information card for entry 2011232
Preview
| Coordinates | 2011232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | VENLAFAXINE HYDROCHLORIDE |
|---|---|
| Chemical name | 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride (Venlafaxine Hydrochloride) |
| Formula | C17 H28 Cl N O2 |
| Calculated formula | C17 H28 Cl N O2 |
| SMILES | [Cl-].c1(ccc(cc1)OC)C(C1(CCCCC1)O)C[NH+](C)C |
| Title of publication | 1-[2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]dimethylammonium chloride (venlafaxine hydrochloride) |
| Authors of publication | Vega, Daniel; Fernández, Daniel; Echeverría, Gustavo |
| Journal of publication | Acta Crystallographica Section C Crystal Structure Communications |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 8 |
| Pages of publication | 1009 - 1010 |
| a | 26.23 ± 0.005 Å |
| b | 5.881 ± 0.0012 Å |
| c | 11.448 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1766 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0917 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for all reflections included in the refinement | 0.1491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246016 (current) | 2019-12-26 | cif/2/01/12/ (saulius@koala.ibt.lt) Correcting bibliography in 2011232.cif. Adding the rest of the refinement statistics and bond angle information. |
2011232.cif |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2011232.cif |
| 125874 | 2014-10-25 | cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page. |
2011232.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2011232.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2011232.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2011232.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
2011232.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2011232.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2011232.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
2011232.cif |
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Users of the data should acknowledge the original authors of the
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