Information card for entry 7103338

Structure parameters

• Formula: C14 H17 F2 N O4
• Calculated formula: C14 H17 F2 N O4
• SMILES: [C@H]12[C@H]([C@H](C3(C(=O)O1)CCCCC3)C(=CN2C(=O)OC)F)F.[C@@H]12[C@@H]([C@@H](C3(C(=O)O1)CCCCC3)C(=CN2C(=O)OC)F)F
• Title of publication: Lactonizations of carboxylic acid-substituted 3-fluorodihydropyridines with electrophiles: peculiar behaviour of F(+).
• Authors of publication: Rudler, Henri; Parlier, Andrée; Hamon, Louis; Herson, Patrick; Daran, Jean-Claude
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 35
• Pages of publication: 4150 - 4152
• a: 8.0326 ± 0.0008 Å
• b: 8.7779 ± 0.0011 Å
• c: 10.5283 ± 0.001 Å
• α: 90.285 ± 0.008°
• β: 106.596 ± 0.009°
• γ: 102.27 ± 0.01°
• Cell volume: 693.44 ± 0.14 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No