Crystallography Open Database

Information card for entry 2019247

2019246 << 2019247 >> 2019248

Preview

Coordinates	2019247.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,4-Dihydroxy-1,6-bis(4-methylphenyl)hexa-2,4-diene-1,6-dione
Formula	C20 H18 O4
Calculated formula	C20 H18 O4
SMILES	OC(=C\C(=O)c1ccc(cc1)C)/C(=C/C(=O)c1ccc(cc1)C)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	14.771 ± 0.0006 Å
b	6.1622 ± 0.0002 Å
c	8.6184 ± 0.0003 Å
α	90°
β	91.896 ± 0.002°
γ	90°
Cell volume	784.03 ± 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	0.0716
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1511
Goodness-of-fit parameter for all reflections included in the refinement	1.248
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.	2019247.cif
91181	2013-12-09	cif/ Adding structures of 2019246, 2019247, 2019248 via cif-deposit CGI script.	2019247.cif