Information card for entry 7154745

Structure parameters

• Formula: C21 H24 F3 N O
• Calculated formula: C21 H24 F3 N O
• SMILES: FC(F)(F)C1(O)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
• 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: 17.8003 ± 0.0004 Å
• b: 6.1791 ± 0.0002 Å
• c: 17.0864 ± 0.0003 Å
• α: 90°
• β: 101.206 ± 0.002°
• γ: 90°
• Cell volume: 1843.5 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No