Crystallography Open Database

Information card for entry 2238637

Preview

Coordinates	2238637.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(3-Methylphenyl)-5-(quinolin-8-ylmethoxy)-1,2,4-oxadiazole monohydrate
Formula	C19 H17 N3 O3
Calculated formula	C19 H17 N3 O3
SMILES	Cc1ccc(cc1)c1noc(n1)COc1cccc2c1nccc2.O
Title of publication	3-(3-Methylphenyl)-5-(quinolin-8-ylmethoxy)-1,2,4-oxadiazole monohydrate
Authors of publication	Yang, Lu; Liu, Wei; Wang, Han; Chen, Xing-Wei; Wang, Hai-Bo
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1541
a	7.207 ± 0.0014 Å
b	7.62 ± 0.0015 Å
c	15.109 ± 0.003 Å
α	92.62 ± 0.03°
β	90.19 ± 0.03°
γ	92.15 ± 0.03°
Cell volume	828.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	2238637.cif
89579	2013-11-06	cif/ Adding structures of 2238637 via cif-deposit CGI script.	2238637.cif