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
7.7332 ± 0.0003 Å
b
11.4956 ± 0.0004 Å
c
12.1986 ± 0.0004 Å
α
85.299 ± 0.002°
β
84.505 ± 0.002°
γ
85.518 ± 0.002°
Cell volume
1073.11 ± 0.07 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
0.0451
Residual factor for significantly intense reflections
0.0378
Weighted residual factors for significantly intense reflections
0.0925
Weighted residual factors for all reflections included in the refinement
0.0968
Goodness-of-fit parameter for all reflections included in the refinement
