Crystallography Open Database

Information card for entry 2019246

2019245 << 2019246 >> 2019247

Preview

Coordinates	2019246.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,4-Dihydroxy-1,6-bis(4-methoxyphenyl)hexa-2,4-diene-1,6-dione
Formula	C20 H18 O6
Calculated formula	C20 H18 O6
SMILES	COc1ccc(cc1)C(=O)/C=C(/C(=C/C(=O)c1ccc(cc1)OC)O)O
Title of publication	3,4-Dihydroxy-1,6-bis(4-methoxyphenyl)hexa-2,4-diene-1,6-dione, its 4-methylphenyl analogue, and a potassium salt of 2-hydroxy-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
Authors of publication	Nye, Luke; Turnbull, Mark M.; Wikaira, Jan L.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	1317 - 1321
a	15.4385 ± 0.0006 Å
b	6.1475 ± 0.0002 Å
c	8.7281 ± 0.0003 Å
α	90°
β	105.029 ± 0.002°
γ	90°
Cell volume	800.03 ± 0.05 Å³
Cell temperature	116 ± 2 K
Ambient diffraction temperature	116 ± 2 K
Number of distinct elements	3
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	0.0466
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019246.cif
91181	2013-12-09	cif/ Adding structures of 2019246, 2019247, 2019248 via cif-deposit CGI script.	2019246.cif