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Information card for entry 7202586
Preview
| Coordinates | 7202586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | (1R,2R)-1,3-dihydroxy-N,N-dimethyl-1-(4- (methylthio)phenyl)propan-2-aminium (1R,3R)-2,2-dimethyl-3-(2- methylprop-1-enyl)-cyclopropanecarboxylate |
|---|---|
| Chemical name | (1R,2R)-1,3-dihydroxy-N,N-dimethyl-1-[4-(methylthio)phenyl]propan- 2-aminium (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)- cyclopropanecarboxylate |
| Formula | C22 H35 N O4 S |
| Calculated formula | C22 H35 N O4 S |
| SMILES | S(c1ccc([C@@H](O)[C@H]([NH+](C)C)CO)cc1)C.O=C([O-])[C@H]1C([C@@H]1C=C(C)C)(C)C |
| Title of publication | The same and not the same. Similarities and differences in the resolution of trans-chrysanthemic acid of industrial origin by the enantiomers of some threo-1-aryl-2-dimethylamino-1,3-propanediols |
| Authors of publication | Rosini, Goffredo; Ayoub, Claudia; Borzatta, Valerio; Marotta, Emanuela; Mazzanti, Andrea; Righi, Paolo |
| Journal of publication | Green Chemistry |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 441 |
| a | 9.994 ± 0.0005 Å |
| b | 7.8004 ± 0.0004 Å |
| c | 15.8597 ± 0.0008 Å |
| α | 90° |
| β | 106.301 ± 0.001° |
| γ | 90° |
| Cell volume | 1186.68 ± 0.1 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 | 0.0567 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1548 |
| Weighted residual factors for all reflections included in the refinement | 0.1599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 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. |
7202586.cif |
| 180356 | 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 7/20/25. |
7202586.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202586.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202586.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7202586.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202586.cif |
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