Crystallography Open Database

Information card for entry 1518074

Preview

Coordinates	1518074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O6
Calculated formula	C22 H20 O6
SMILES	O1C2=C(O[C@@H](c3c2cccc3)CC(=O)OC)c2ccccc2[C@@H]1CC(=O)OC
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	9.9407 ± 0.0014 Å
b	14.417 ± 0.002 Å
c	6.4365 ± 0.0012 Å
α	90°
β	97.175 ± 0.006°
γ	90°
Cell volume	915.2 ± 0.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0676
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	0.71075 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.	1518074.cif
127261	2014-11-12	cif/ Updating files of 1518073, 1518074, 1518075 Original log message: Adding full bibliography for 1518073--1518075.cif.	1518074.cif
125646	2014-10-21	cif/ Adding structures of 1518074 via cif-deposit CGI script.	1518074.cif