Crystallography Open Database

Information card for entry 7118218

Preview

Coordinates	7118218.cif
Original paper (by DOI)	HTML

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	Wang, Zhan-Yong; Ding, Ya-Li; Wang, Gang; Cheng, Ying
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	52
Journal issue	4
Pages of publication	788 - 791
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
171857 (current)	2016-01-01	cif/ Adding structures of 7118218, 7118219, 7118220 via cif-deposit CGI script.	7118218.cif