Information card for entry 4036543

Structure parameters

• Formula: C21 H26 O4
• Calculated formula: C21 H26 O4
• SMILES: c1c(c(O)ccc1Cc1c(cc(OCC(=O)OC)cc1C)C)C(C)C
• Title of publication: Chasing the Elusive Benzofuran Impurity of the THR Antagonist NH-3: Synthesis, Isotope Labeling, and Biological Activity.
• Authors of publication: Singh, Latika; Pressly, Brandon; Mengeling, Brenda J.; Fettinger, James C.; Furlow, J. David; Lein, Pamela J.; Wulff, Heike; Singh, Vikrant
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 1870 - 1876
• a: 12.8293 ± 0.0007 Å
• b: 7.2371 ± 0.0004 Å
• c: 20.234 ± 0.0011 Å
• α: 90°
• β: 94.7353 ± 0.0013°
• γ: 90°
• Cell volume: 1872.25 ± 0.18 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No