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Information card for entry 4036544
Preview
Coordinates | 4036544.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H28 Cl3 N O6 |
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Calculated formula | C29 H28 Cl3 N O6 |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4036544.html
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