Information card for entry 4024428

Structure parameters

• Chemical name: 2-(Dicyclohexylamino)-2-methylpropane-1,3-diol
• Formula: C16 H31 N O2
• Calculated formula: C16 H31 N O2
• SMILES: OCC(N(C1CCCCC1)C1CCCCC1)(CO)C
• Title of publication: Trialkylamines More Planar at Nitrogen Than Triisopropylamine in the Solid State
• Authors of publication: Minmin Yang; Thomas Albrecht-Schmitt; Vince Cammarata; Peter Livant; David S. Makhanu; Richard Sykora; Wei Zhu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2671 - 2678
• a: 6.4556 ± 0.0007 Å
• b: 13.4106 ± 0.0015 Å
• c: 17.6286 ± 0.0019 Å
• α: 90°
• β: 95.762 ± 0.002°
• γ: 90°
• Cell volume: 1518.5 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No