Information card for entry 7154746

Structure parameters

• Formula: C21 H24 F3 N O
• Calculated formula: C21 H24 F3 N O
• SMILES: FC(F)(F)[C@@]1(O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCCC1.FC(F)(F)[C@]1(O)[C@H](N(Cc2ccccc2)Cc2ccccc2)CCCC1
• Title of publication: Synthesis of dibenzylamino-1-methylcyclohexanol and dibenzylamino-1-trifluoromethylcyclohexanol isomers.
• Authors of publication: Jones, D. Heulyn; Bresciani, Stefano; Tellam, James P.; Wojno, Justyna; Cooper, Anthony W. J.; Kennedy, Alan R.; Tomkinson, Nicholas C. O.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 172 - 182
• a: 9.0335 ± 0.0003 Å
• b: 9.8976 ± 0.0003 Å
• c: 11.7319 ± 0.0003 Å
• α: 95.431 ± 0.003°
• β: 101.143 ± 0.003°
• γ: 115.147 ± 0.003°
• Cell volume: 912.99 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No