Information card for entry 7154743

Structure parameters

• Formula: C21 H28 Cl N O
• Calculated formula: C21 H28 Cl N O
• SMILES: [Cl-].O[C@@]1([C@H]([NH+](Cc2ccccc2)Cc2ccccc2)CCCC1)C.[Cl-].O[C@]1([C@@H]([NH+](Cc2ccccc2)Cc2ccccc2)CCCC1)C
• 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: 18.861 ± 0.001 Å
• b: 7.193 ± 0.0003 Å
• c: 13.7442 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1864.64 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No