Crystallography Open Database

Information card for entry 4502863

Preview

Coordinates	4502863.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fluconazole
Chemical name	2-(2,4-difluorophenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol
Formula	C13 H12 F2 N6 O
Calculated formula	C13 H12 F2 N6 O
SMILES	Fc1c(C(O)(Cn2ncnc2)Cn2ncnc2)ccc(F)c1
Title of publication	New Polymorphs of Fluconazole: Results from Cocrystallization Experiments
Authors of publication	Karanam, Maheswararao; Dev, Sagarika; Choudhury, Angshuman Roy
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	1
Pages of publication	240
a	6.6989 ± 0.0004 Å
b	27.3867 ± 0.0019 Å
c	15.2901 ± 0.0011 Å
α	90°
β	90.319 ± 0.003°
γ	90°
Cell volume	2805.1 ± 0.3 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
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	0.0568
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179559 (current)	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 4/50/28.	4502863.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502863.cif
37767	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502863 via cif-deposit CGI script.	4502863.cif