Information card for entry 7112605

Structure parameters

• Formula: C7 H15 F6 N2 O2 P
• Calculated formula: C7 H15 F6 N2 O2 P
• SMILES: C1C[N+]2(CCOC(C2)(N)O1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A novel example of double 6-exo-trig heterocyclization: nitrile conversion to new anticancer active (HeLa cells) primary amine ionic liquids
• Authors of publication: Denis Prodius; Hamid Saeed Shah; Jamshed Iqbal; Anastasia Macaeva; Anatoli Dimoglo; George E. Kostakis; Nicolas Zill; Fliur Macaev; Annie K. Powell
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4888
• a: 8.8041 ± 0.0004 Å
• b: 12.8542 ± 0.0006 Å
• c: 10.0647 ± 0.0008 Å
• α: 90°
• β: 90.02 ± 0.005°
• γ: 90°
• Cell volume: 1139.02 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No