Information card for entry 4024566

Structure parameters

• Chemical name: 1-[(3aS,4S,6aR)-2,2-Dimethyl-5-(trifluoroacetyl)tetrahydro-3aH- [1,3]dioxolo[4,5-c]pyrrol-4-yl]cyclopropanecarboxylic Acid
• Formula: C13 H16 F3 N O5
• Calculated formula: C13 H16 F3 N O5
• SMILES: N1([C@H]([C@@H]2OC(O[C@@H]2C1)(C)C)C1(CC1)C(=O)O)C(=O)C(F)(F)F
• Title of publication: Synthesis of α-Cyclopropyl-β-homoprolines
• Authors of publication: Franca M. Cordero; Maria Salvati; Carolina Vurchio; Armin de Meijere; Alberto Brandi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4225 - 4231
• a: 7.034 ± 0.001 Å
• b: 25.673 ± 0.001 Å
• c: 8.066 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1456.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No