Crystallography Open Database

Information card for entry 2238646

Preview

Coordinates	2238646.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6-Methoxy-4-(2,4,5-trimethoxyphenyl)-2,2'-bipyridine-5-carbonitrile
Formula	C21 H19 N3 O4
Calculated formula	C21 H19 N3 O4
SMILES	N#Cc1c(OC)nc(cc1c1cc(OC)c(cc1OC)OC)c1ccccn1
Title of publication	6-Methoxy-4-(2,4,5-trimethoxyphenyl)-2,2'-bipyridine-5-carbonitrile
Authors of publication	Chantrapromma, Suchada; Suwunwong, Thitipone; Ruanwas, Pumsak; Quah, Ching Kheng; Fun, Hoong-Kun
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1500 - o1501
a	14.9967 ± 0.0003 Å
b	7.4039 ± 0.0002 Å
c	17.5795 ± 0.0004 Å
α	90°
β	114.08 ± 0.001°
γ	90°
Cell volume	1782.06 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0501
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	2238646.cif
171761	2015-12-30	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2.	2238646.cif
89595	2013-11-06	cif/ Adding structures of 2238646 via cif-deposit CGI script.	2238646.cif