Information card for entry 2017389

Structure parameters

• Chemical name: 1-[(2-hydroxy-2-methylpropyl)(1-phenylethyl)amino]- 2-methylpropan-2-ol
• Formula: C16 H27 N O2
• Calculated formula: C16 H27 N O2
• SMILES: N([C@@H](C)c1ccccc1)(CC(O)(C)C)CC(O)(C)C
• Title of publication: Crystal packing in the structures of diethanolamine derivatives
• Authors of publication: Churakov, Andrei V.; Lermontova, Elmira Kh.; Zaitsev, Kirill V.; Huang, Mengmeng; Karlov, Sergey S.; Zaitseva, Galina S.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o587 - o592
• a: 8.6781 ± 0.0005 Å
• b: 12.8084 ± 0.0007 Å
• c: 14.5243 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1614.41 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes