Crystallography Open Database

Information card for entry 4128854

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Coordinates	4128854.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TGF Beta
Formula	C26 H29 N5 O2
Calculated formula	C26 H29 N5 O2
SMILES	O=C(N)c1cc2c(nccc2c2c(nn3c2CCC3)c2nc(ccc2)C)cc1.OCCCC
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	8.1145 ± 0.0008 Å
b	12.0611 ± 0.0013 Å
c	12.5401 ± 0.0013 Å
α	88.454 ± 0.005°
β	79.842 ± 0.004°
γ	76.813 ± 0.005°
Cell volume	1176.1 ± 0.2 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	0.0454
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221904 (current)	2019-11-03	cif/ Adding structures of 4128839, 4128840, 4128841, 4128842, 4128843, 4128844, 4128845, 4128846, 4128847, 4128848, 4128849, 4128850, 4128851, 4128852, 4128853, 4128854, 4128855, 4128856, 4128857, 4128858, 4128859, 4128860, 4128861, 4128862, 4128863, 4128864, 4128865, 4128866, 4128867, 4128868, 4128869 via cif-deposit CGI script.	4128854.cif