Information card for entry 7154742

Structure parameters

• Formula: C23 H35 N O3
• Calculated formula: C23 H35 N O3
• SMILES: O[C@]1(C[C@H](N(Cc2ccccc2)Cc2ccccc2)CCC1)C.OC.OC.O[C@@]1(C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCC1)C.OC.OC
• 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: 17.524 ± 0.002 Å
• b: 6.4455 ± 0.0006 Å
• c: 19.9254 ± 0.0016 Å
• α: 90°
• β: 99.422 ± 0.009°
• γ: 90°
• Cell volume: 2220.2 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No