Crystallography Open Database

Information card for entry 1548355

Preview

Coordinates	1548355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 F3 N4 O4 S
Calculated formula	C26 H21 F3 N4 O4 S
SMILES	s1c2cccc(Oc3ncnc(c4ccc(C(F)(F)F)cc4)c3)c2nc1NC(=O)C.O=C(O)/C=C/C=C/C
Title of publication	The co-crystal approach to improve the exposure of a water-insoluble compound: AMG 517 sorbic acid co-crystal characterization and pharmacokinetics
Authors of publication	Annette Bak; Anu Gore; Evelyn Yanez; Mary Stanton; Sunita Tufekcic; Rashid Syed; Anna Akrami; Mark Rose; Sekhar Surapaneni; Tracy Bostick; Anthony King; Sesha Neervannan; Drazen Ostovic; Arun Koparkar
Journal of publication	Journal of Pharmaceutical Sciences
Year of publication	2008
Journal volume	97
Pages of publication	3942 - 3956
a	4.7197 Å
b	8.8119 Å
c	29.6402 Å
α	89°
β	85°
γ	81°
Cell volume	1212.9 Å³
Cell temperature	113.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	0.804
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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