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Information card for entry 4128869
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Coordinates | 4128869.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | TGF beta |
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Formula | C27 H28 N6 O2 |
Calculated formula | C27 H28 N6 O2 |
Title of publication | A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs. |
Authors of publication | Bhardwaj, Rajni M.; McMahon, Jennifer A.; Nyman, Jonas; Price, Louise S.; Konar, Sumit; Oswald, Iain D. H.; Pulham, Colin R.; Price, Sarah L.; Reutzel-Edens, Susan M |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 35 |
Pages of publication | 13887 - 13897 |
a | 9.966 ± 0.0006 Å |
b | 33.73 ± 0.002 Å |
c | 7.3404 ± 0.0005 Å |
α | 90° |
β | 106.892 ± 0.002° |
γ | 90° |
Cell volume | 2361 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0441 |
Residual factor for significantly intense reflections | 0.0423 |
Weighted residual factors for significantly intense reflections | 0.1065 |
Weighted residual factors for all reflections included in the refinement | 0.1076 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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