Information card for entry 7202585

Structure parameters

• 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, methanol solvated
• 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, methanol solvated
• Formula: C23 H39 N O5 S
• Calculated formula: C23 H39 N O5 S
• SMILES: S(c1ccc([C@@H](O)[C@H]([NH+](C)C)CO)cc1)C.O=C([O-])[C@@H]1[C@H](C1(C)C)C=C(C)C.CO
• 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: 7.1563 ± 0.001 Å
• b: 13.1156 ± 0.0015 Å
• c: 27.469 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2578.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No