Crystallography Open Database

Information card for entry 2238864

Preview

Coordinates	2238864.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-(5'-Fluoro-2'-methoxybiphenyl-3-yl)-1,3,4-oxadiazol-2-amine
Formula	C15 H12 F N3 O2
Calculated formula	C15 H12 F N3 O2
SMILES	COc1ccc(cc1c1cccc(c1)c1nnc(o1)N)F
Title of publication	5-(5'-Fluoro-2'-methoxybiphenyl-3-yl)-1,3,4-oxadiazol-2-amine
Authors of publication	Usha, M. K.; Ramaprasad, G. C.; Kalluraya, Balakrishna; Kant, Rajni; Gupta, Vivek K.; Revannasiddaiah, D.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1788
a	12.9105 ± 0.0009 Å
b	6.1738 ± 0.0004 Å
c	16.9255 ± 0.0011 Å
α	90°
β	90.341 ± 0.007°
γ	90°
Cell volume	1349.05 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1157
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238864.cif
92168	2014-01-12	cif/ Adding structures of 2238864 via cif-deposit CGI script.	2238864.cif