Information card for entry 4036544

Structure parameters

• Formula: C29 H28 Cl3 N O6
• Calculated formula: C29 H28 Cl3 N O6
• SMILES: C(=O)(O)COc1cc(c(c(c1)C)Cc1cc2c(c(c1)C(C)C)oc(c2)c1ccc(N(=O)=O)cc1)C.C(Cl)(Cl)Cl
• 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: 40.9253 ± 0.0008 Å
• b: 5.5276 ± 0.0001 Å
• c: 24.9684 ± 0.0005 Å
• α: 90°
• β: 91.4288 ± 0.0008°
• γ: 90°
• Cell volume: 5646.56 ± 0.19 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No