Crystallography Open Database

Information card for entry 1518073

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Structure parameters

Formula	C22 H18 O6
Calculated formula	C22 H18 O6
SMILES	O(C)C(=O)/C=C/c1ccccc1C(=O)C(=O)c1c(/C=C/C(=O)OC)cccc1
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	21.979 ± 0.007 Å
b	3.805 ± 0.0012 Å
c	12.816 ± 0.004 Å
α	90°
β	125.112 ± 0.004°
γ	90°
Cell volume	876.8 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518073.cif
176729	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.	1518073.cif
127261	2014-11-12	cif/ Updating files of 1518073, 1518074, 1518075 Original log message: Adding full bibliography for 1518073--1518075.cif.	1518073.cif
125645	2014-10-21	cif/ Adding structures of 1518073 via cif-deposit CGI script.	1518073.cif