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Information card for entry 7203859
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| Coordinates | 7203859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | d-trans chrysanthemic acid DMAD salt |
|---|---|
| Chemical name | (1R,3R)-2,2-dimethyl-3-(methylpropenyl)-cyclopropanecarboxylic acid (1R,2R)-1-(4-nitrophenyl)- -2-dimethylamino-1,3-propanediol salt |
| Formula | C21 H32 N2 O6 |
| Calculated formula | C21 H32 N2 O6 |
| SMILES | O[C@@H]([C@H]([NH+](C)C)CO)c1ccc(N(=O)=O)cc1.O=C([O-])[C@H]1C([C@@H]1C=C(C)C)(C)C |
| Title of publication | Role of the solvent in optical resolution of trans-chrysanthemic acid via diastereomeric salt formation with (1R,2R)-1-(4-nitrophenyl)-2-dimethylaminopropane-1,3-diol |
| Authors of publication | Kozsda-Kovács, Éva; Keserü, György Miklós; Böcskei, Zsolt; Szilágyi, Ildikó; Simon, Kálmán; Bertók, Béla; Fogassy, Elemér |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2000 |
| Journal issue | 1 |
| Pages of publication | 149 |
| a | 9.923 ± 0.01 Å |
| b | 7.658 ± 0.01 Å |
| c | 15.573 ± 0.01 Å |
| α | 90° |
| β | 107.02 ± 0.1° |
| γ | 90° |
| Cell volume | 1132 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1323 |
| Residual factor for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections | 0.3124 |
| Weighted residual factors for significantly intense reflections | 0.2649 |
| Goodness-of-fit parameter for all reflections | 1.017 |
| Goodness-of-fit parameter for significantly intense reflections | 1.105 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203859.cif |
| 180369 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/38. |
7203859.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7203859.cif |
| 132627 | 2015-03-03 | cif/ (antanas@koala.ibt.lt) Removing unrecognised tags from CIFs in range 4/ and range 7/. |
7203859.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7203859.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203859.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7203859.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7203859.cif |
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