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Information card for entry 4128859
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Coordinates | 4128859.cif |
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Original paper (by DOI) | HTML |
Common name | TGF beta |
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Formula | C26 H28 N6 O2 |
Calculated formula | C26 H28 N6 O2 |
SMILES | O=C(N)c1cc2c(c3c(nn4c3CCC4)c3nc(ccc3)C)ccnc2cc1.N1CCOCC1 |
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 | 8.6946 ± 0.0004 Å |
b | 10.964 ± 0.0004 Å |
c | 12.9344 ± 0.0005 Å |
α | 77.737 ± 0.0016° |
β | 88.5612 ± 0.0017° |
γ | 79.1558 ± 0.0019° |
Cell volume | 1183.21 ± 0.08 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0695 |
Residual factor for significantly intense reflections | 0.0654 |
Weighted residual factors for significantly intense reflections | 0.1692 |
Weighted residual factors for all reflections included in the refinement | 0.1772 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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