Information card for entry 1506654

Structure parameters

• Chemical name: 4-(3,5-dimethyl-pyridin-4-yl)-3,5-dimethyl-phenol
• Formula: C15 H17 N O
• Calculated formula: C15 H17 N O
• SMILES: Oc1cc(c(c(c1)C)c1c(cncc1C)C)C
• Title of publication: Efficient synthesis and structural characteristics of zwitterionic twisted pi-electron system biaryls.
• Authors of publication: Kang, Hu; Facchetti, Antonio; Stern, Charlotte L.; Rheingold, Arnold L.; Kassel, W. Scott; Marks, Tobin J.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 3721 - 3724
• a: 21.927 ± 0.006 Å
• b: 29.244 ± 0.004 Å
• c: 8.089 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5187 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No