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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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7202586.html
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