Information card for entry 7203857

Structure parameters

• Formula: C21 H32 N2 O6
• Calculated formula: C21 H32 N2 O6
• SMILES: [O-]C(=O)[C@@H]1C([C@H]1C=C(C)C)(C)C.O[C@@H]([C@H]([NH+](C)C)CO)c1ccc(N(=O)=O)cc1
• 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: 13.288 ± 0.004 Å
• b: 27.298 ± 0.005 Å
• c: 6.235 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2262 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1175
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections: 0.1918
• Weighted residual factors for significantly intense reflections: 0.1502
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.173
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No