Information card for entry 4037292

Structure parameters

• Formula: C12 H11 F3 N2 O4
• Calculated formula: C12 H11 F3 N2 O4
• SMILES: FC(F)(F)[C@@]1(O)OCCN2[C@H]1[C@H]2c1cc(N(=O)=O)ccc1.FC(F)(F)[C@]1(O)OCCN2[C@@H]1[C@@H]2c1cc(N(=O)=O)ccc1
• 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: 11.93 ± 0.0005 Å
• b: 9.6569 ± 0.0005 Å
• c: 22.248 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2563.1 ± 0.2 ų
• Cell temperature: 0 ± 2 K
• Ambient diffraction temperature: 0 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No