Information card for entry 7154747

Structure parameters

• Formula: C7 H12 F3 N O
• Calculated formula: C7 H12 F3 N O
• SMILES: FC(F)(F)[C@]1(O)C[C@@H](N)CCC1.FC(F)(F)[C@@]1(O)C[C@H](N)CCC1
• 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: 8.3916 ± 0.0006 Å
• b: 10.5116 ± 0.0005 Å
• c: 9.3538 ± 0.0006 Å
• α: 90°
• β: 101.449 ± 0.006°
• γ: 90°
• Cell volume: 808.67 ± 0.09 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: 0.0678
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No