Information card for entry 4037291

Structure parameters

• Formula: C14 H15 F3 N2 O4
• Calculated formula: C14 H15 F3 N2 O4
• SMILES: FC(F)(F)[C@@]12O[C@H]2[C@@H](c2cc(N(=O)=O)ccc2)NC(CO1)(C)C.FC(F)(F)[C@]12O[C@@H]2[C@H](c2cc(N(=O)=O)ccc2)NC(CO1)(C)C
• Title of publication: Domino Assembly of Trifluoromethylated N,O-Heterocycles by the Reaction of Fluorinated α-Bromoenones with Amino Alcohols.
• Authors of publication: Rulev, Alexander Yu; Romanov, Alexey R.; Kondrashov, Evgeniy V.; Ushakov, Igor A.; Vashchenko, Alexander V.; Muzalevskiy, Vasiliy M.; Nenajdenko, Valentine G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 10029 - 10034
• a: 7.3624 ± 0.0008 Å
• b: 7.3704 ± 0.0007 Å
• c: 14.0312 ± 0.0015 Å
• α: 83.266 ± 0.003°
• β: 74.936 ± 0.004°
• γ: 80.647 ± 0.004°
• Cell volume: 723.2 ± 0.13 ų
• Cell temperature: 0 ± 2 K
• Ambient diffraction temperature: 0 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: 0.1145
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2894
• Weighted residual factors for all reflections included in the refinement: 0.2935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No