Crystallography Open Database

Information card for entry 1512063

1512062 << 1512063 >> 1512064

Preview

Coordinates	1512063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 O3
Calculated formula	C21 H20 O3
SMILES	O(C)c1ccc(cc1)C1(Oc2c(C1)c1c(oc(c1)C1CC1)cc2)C
Title of publication	Metal-Controlled Cycloaddition of 2-Alkynyl-1,4-benzoquinones and Styrenyl Systems: Lewis Acid versus π Acid
Authors of publication	Zhang, Li; Li, Zhiming; Fan, Renhua
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	10
Pages of publication	2482
a	5.858 ± 0.007 Å
b	28.33 ± 0.03 Å
c	9.954 ± 0.011 Å
α	90°
β	90.62 ± 0.017°
γ	90°
Cell volume	1652 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0978
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1637
Weighted residual factors for all reflections included in the refinement	0.1791
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512063.cif
87205	2013-07-14	cif/ Adding structures of 1512063, 1512064 via cif-deposit CGI script.	1512063.cif