Information card for entry 7156747

Structure parameters

• Chemical name: Pyrrolidinium 5-Hydroxy-2-propyl-5-(trifluoromethyl)cyclohex-1-one-3-olate
• Formula: C14 H22 F3 N O3
• Calculated formula: C14 H22 F3 N O3
• 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: 9.1257 ± 0.0009 Å
• b: 21.064 ± 0.002 Å
• c: 8.9372 ± 0.001 Å
• α: 90°
• β: 117.891 ± 0.014°
• γ: 90°
• Cell volume: 1518.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1277
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.2429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No