Crystallography Open Database

Information card for entry 7244691

Preview

Coordinates	7244691.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Apalutamide-Acetonitrile-1:1
Formula	C23 H18 F4 N6 O2 S
Calculated formula	C23 H18 F4 N6 O2 S
SMILES	c1(cc(c(C#N)nc1)C(F)(F)F)N1C(=S)N(C2(C1=O)CCC2)c1cc(F)c(cc1)C(=O)NC.CC#N
Title of publication	Understanding the thermal stability of apalutamide crystalline solvates through crystal structure analyses and computational studies
Authors of publication	Prashanth, Jupally; Arikatla, Sivalakshmi Devi; Surov, Artem; Voronin, Alexander P.; Andrei, Churakov; Perlovich, German L.; Balasubramanian, Sridhar
Journal of publication	CrystEngComm
Year of publication	2022
a	8.9856 ± 0.0004 Å
b	15.2222 ± 0.0006 Å
c	16.9653 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2320.52 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274178 (current)	2022-04-01	cif/ Adding structures of 7244687, 7244688, 7244689, 7244690, 7244691, 7244692, 7244693, 7244694, 7244695, 7244696, 7244697 via cif-deposit CGI script.	7244691.cif