Information card for entry 1508545

Structure parameters

• Common name: HOArpyNO2
• Formula: C19 H24 N2 O3
• Calculated formula: C19 H24 N2 O3
• SMILES: c1(c(cc(cc1c1cc(ccn1)N(=O)=O)C(C)(C)C)C(C)(C)C)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: 6.043 ± 0.0017 Å
• b: 10.138 ± 0.003 Å
• c: 15.059 ± 0.005 Å
• α: 79.706 ± 0.005°
• β: 81.949 ± 0.006°
• γ: 76.489 ± 0.005°
• Cell volume: 877.9 ± 0.5 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 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: 0.0965
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No