Information card for entry 4022596

Structure parameters

• Common name: Compound 18
• Chemical name: 3,3'',5,5'' tetramethoxyorthoterphenyl
• Formula: C22 H22 O4
• Calculated formula: C22 H22 O4
• SMILES: c1(cc(cc(c1)OC)OC)c1ccccc1c1cc(cc(c1)OC)OC
• Title of publication: Controlling the Scholl Reaction
• Authors of publication: Benjamin T. King; Jiří Kroulík; Charles R. Robertson; Pawel Rempala; Cameron L. Hilton; Justin D. Korinek; Lisa M. Gortari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2279 - 2288
• a: 17.6107 ± 0.0011 Å
• b: 8.7374 ± 0.0006 Å
• c: 13.5527 ± 0.0009 Å
• α: 90°
• β: 120.615 ± 0.001°
• γ: 90°
• Cell volume: 1794.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No