Crystallography Open Database

Information card for entry 1518075

Preview

Coordinates	1518075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 O4
Calculated formula	C19 H14 O4
SMILES	c1(=O)c2ccccc2cc(c2ccccc2/C=C/C(=O)OC)o1
Title of publication	Changing reaction pathways of the dimerization of 2-formylcinnamates by N-heterocyclic carbene/lewis Acid cooperative catalysis: an unusual cleavage of the carbon-carbon bond.
Authors of publication	Dang, Hai-Yan; Wang, Zi-Tian; Cheng, Ying
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5520 - 5523
a	7.334 ± 0.005 Å
b	11.646 ± 0.011 Å
c	17.387 ± 0.011 Å
α	87.438 ± 0.012°
β	82.139 ± 0.012°
γ	81.481 ± 0.012°
Cell volume	1454.4 ± 1.9 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1375
Residual factor for significantly intense reflections	0.0981
Weighted residual factors for significantly intense reflections	0.2533
Weighted residual factors for all reflections included in the refinement	0.2807
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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.	1518075.cif
127261	2014-11-12	cif/ Updating files of 1518073, 1518074, 1518075 Original log message: Adding full bibliography for 1518073--1518075.cif.	1518075.cif
125647	2014-10-21	cif/ Adding structures of 1518075 via cif-deposit CGI script.	1518075.cif