Information card for entry 4128839
Common name
TGF beta
Formula
C22 H19 N5 O
Calculated formula
C22 H19 N5 O
SMILES
O=C(N)c1cc2c(ccnc2cc1)c1c(nn2CCCc12)c1nc(ccc1)C
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
19.4305 ± 0.0017 Å
b
11.3245 ± 0.0011 Å
c
9.1511 ± 0.0009 Å
α
90°
β
95.302 ± 0.005°
γ
90°
Cell volume
2005 ± 0.3 Å3
Cell temperature
298 K
Ambient diffraction temperature
298 ± 2 K
Number of distinct elements
4
Space group number
14
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Goodness-of-fit parameter for all reflections
8.603
Method of determination
powder diffraction
Diffraction radiation wavelength
1.5418 Å
Has coordinates
Yes
Has disorder
No
Has Fobs
No
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The link is:
https://www.crystallography.net/4128839.html