Crystallography Open Database

Information card for entry 1551776

Preview

Coordinates	1551776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 O6
Calculated formula	C21 H22 O6
SMILES	O1[C@H]([C@@H](C(=C\c2ccc(cc2)OC)\C1)C(=O)O)c1cc(cc(c1)OC)OC.O1[C@@H]([C@H](C(=C\c2ccc(cc2)OC)\C1)C(=O)O)c1cc(cc(c1)OC)OC
Title of publication	Crystal Structure of (Z)-(±)-2-(3,5-dimethoxyphenyl)-4-(4-methoxybenzylidene)tetrahydrofuran-3-carboxylic Acid
Authors of publication	WANG, Tian-tian; LV, Zhi-liang; FENG, Ji-lu; SUN, Hai-ling; LIU, Jia; LI, Ke
Journal of publication	X-ray Structure Analysis Online
Year of publication	2009
Journal volume	25
Pages of publication	77
a	8.768 ± 0.005 Å
b	9.974 ± 0.006 Å
c	11.576 ± 0.006 Å
α	100.586 ± 0.007°
β	93.277 ± 0.007°
γ	111.067 ± 0.006°
Cell volume	920.2 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1687
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
216388 (current)	2019-06-20	cif/ Adding structures of 1551776 via cif-deposit CGI script.	1551776.cif