Crystallography Open Database

Information card for entry 4508962

Preview

Coordinates	4508962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 F3 N5 O3 S
Calculated formula	C26 H26 F3 N5 O3 S
SMILES	s1c(nc2c1cccc2Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F)NC(=O)C.O=C(N)CCCCC
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	5.2329 ± 0.0014 Å
b	20.056 ± 0.006 Å
c	25.014 ± 0.007 Å
α	90°
β	93.3 ± 0.006°
γ	90°
Cell volume	2620.9 ± 1.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1757
Weighted residual factors for all reflections included in the refinement	0.1883
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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