Information card for entry 7203859

Structure parameters

• 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 ų
• 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