Information card for entry 1508543

Structure parameters

• Common name: HOArpyCH3
• Chemical name: HOArpyCH3
• Formula: C20 H27 N O
• Calculated formula: C20 H27 N O
• Title of publication: Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.
• Authors of publication: Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 50
• Pages of publication: 12249 - 12259
• a: 9.625 ± 0.0003 Å
• b: 26.794 ± 0.0004 Å
• c: 6.906 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1781 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No