Crystallography Open Database

Information card for entry 7118480

Preview

Coordinates	7118480.cif

Structure parameters

Formula	C36 H26 Br2 O4
Calculated formula	C36 H26 Br2 O4
SMILES	Brc1ccc(cc1)C(=O)/C=C\c1ccccc1/C=C/[C@H]1OC(=O)[C@@H]2[C@H]1c1ccccc1[C@@H]2CC(=O)c1ccc(Br)cc1
Title of publication	Chiral N-heterocyclic carbene/Lewis acid cooperative catalysis of the reaction of 2-aroylvinylcinnamaldehydes: a switch of the reaction pathway by Lewis acid activation
Authors of publication	Zhan-Yong Wang; Ya-Li Ding; Gang Wang; Ying Cheng
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	788
a	5.6288 ± 0.0011 Å
b	12.578 ± 0.003 Å
c	41.669 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2950.1 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7118480.cif
174541	2016-01-18	cif/ Adding structures of 7118480, 7118481, 7118482 via cif-deposit CGI script.	7118480.cif