Information card for entry 7156746

Structure parameters

• Chemical name: 3-{[2-(Dimethylamino)ethyl]amino}-5-hydroxy-5-(trifluoromethyl)cyclohex-2-en-1-one
• Formula: C11 H17 F3 N2 O2
• Calculated formula: C11 H17 F3 N2 O2
• Title of publication: Autocatalyzed three-component cyclization of polyfluoroalkyl-3-oxo esters, methyl ketones and alkyl amines: a novel approach to 3-alkylamino-5-hydroxy-5-polyfluoroalkylcyclohex-2-en-1-ones.
• Authors of publication: Goryaeva, Marina V.; Kushch, Svetlana O.; Khudina, Olga G.; Burgart, Yanina V.; Kudyakova, Yulia S.; Ezhikova, Marina A.; Kodess, Mikhail I.; Slepukhin, Pavel A.; Sadretdinova, Lilya Sh; Evstigneeva, Natalya P.; Gerasimova, Natalya A.; Saloutin, Victor I.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4273 - 4280
• a: 7.0958 ± 0.0006 Å
• b: 8.4262 ± 0.0007 Å
• c: 11.316 ± 0.0008 Å
• α: 87.424 ± 0.006°
• β: 82.903 ± 0.006°
• γ: 75.668 ± 0.007°
• Cell volume: 650.44 ± 0.09 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 2 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: 0.1146
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No