Crystallography Open Database

Information card for entry 4508965

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Structure parameters

Formula	C18 H11 F3 N4 O S
Calculated formula	C18 H11 F3 N4 O S
SMILES	s1c(nc2c1cccc2Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F)N
Title of publication	Drug Substance and Former Structure Property Relationships in 15 Diverse Pharmaceutical Co-Crystals
Authors of publication	Stanton, Mary K.; Tufekcic, Sunita; Morgan, Carrie; Bak, Annette
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	3
Pages of publication	1344
a	9.8621 ± 0.0015 Å
b	12.9579 ± 0.0019 Å
c	13.5512 ± 0.0019 Å
α	98.915 ± 0.003°
β	90.638 ± 0.003°
γ	93.451 ± 0.003°
Cell volume	1707.3 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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 all reflections	0.0996
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1401
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508965.cif
179625	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/89.	4508965.cif
97051	2014-01-29	cif/ Adding structures of 4508965 via cif-deposit CGI script.	4508965.cif