Information card for entry 4020289

Structure parameters

• Formula: C16 H19 Cl F3 N O4
• Calculated formula: C16 H19 Cl F3 N O4
• SMILES: [NH2+]1[C@@H](C[C@]2([C@@H]1C=C(Cl)CC2)CCC#C)C(=O)OC.FC(F)(F)C(=O)[O-]
• Authors of publication: Stephen Hanessian; Martin Tremblay; Mauro Marzi; Juan R. Del Valle
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 5070 - 5085
• a: 8.7304 ± 0.0006 Å
• b: 6.0986 ± 0.0005 Å
• c: 17.0394 ± 0.0013 Å
• α: 90°
• β: 99.65 ± 0.003°
• γ: 90°
• Cell volume: 894.4 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No