Crystallography Open Database

Information card for entry 1548354

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Coordinates	1548354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 F3 N4 O2 S
Calculated formula	C20 H13 F3 N4 O2 S
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	12.861 ± 0.002 Å
b	14.956 ± 0.002 Å
c	11.612 ± 0.003 Å
α	100.76 ± 0.01°
β	106 ± 0.01°
γ	111.387 ± 0.008°
Cell volume	1893.5 ± 0.7 Å³
Cell temperature	293.1 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	0.054
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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