Information card for entry 2242281

Structure parameters

• Chemical name: <i>rac</i>-4-[2-(<i>tert</i>-Butylazaniumyl)-1-hydroxyethyl]-2-(hydroxymethyl)phenol benzoate
• Formula: C20 H27 N O5
• Calculated formula: C20 H27 N O5
• Title of publication: Crystal structure of <i>rac</i>-4-[2-(<i>tert</i>-butylazaniumyl)-1-hydroxyethyl]-2-(hydroxymethyl)phenol benzoate
• Authors of publication: Liu, Wenju; Chen, Qiliang; Yu, Linda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• Pages of publication: 1333 - 1335
• a: 8.7525 ± 0.0016 Å
• b: 10.691 ± 0.002 Å
• c: 11.22 ± 0.002 Å
• α: 79.953 ± 0.008°
• β: 69.969 ± 0.005°
• γ: 87.796 ± 0.007°
• Cell volume: 971 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes