Crystallography Open Database

Information card for entry 1543338

Preview

Coordinates	1543338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 Br O3
Calculated formula	C23 H17 Br O3
SMILES	Brc1ccc(cc1)C1O[C@H](C(C=1C(=O)OC)=C)c1cc2c(cc1)cccc2
Title of publication	Chiral Ferrocenyl P,N-Ligands for Palladium-Catalyzed Asymmetric Formal [3 + 2] Cycloaddition of Propargylic Esters with β-Ketoesters: Access to Functionalized Chiral 2,3-Dihydrofurans.
Authors of publication	Zhou, Yong; Zhu, Fu-Lin; Liu, Zhen-Ting; Zhou, Xiao-Mao; Hu, Xiang-Ping
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	11
Pages of publication	2734 - 2737
a	5.4774 ± 0.0011 Å
b	14.656 ± 0.003 Å
c	11.788 ± 0.002 Å
α	90°
β	103.09 ± 0.03°
γ	90°
Cell volume	921.7 ± 0.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
184978 (current)	2016-08-05	cif/ Updating files of 1543338, 1543339 Original log message: Adding full bibliography for 1543338--1543339.cif.	1543338.cif
183032	2016-05-20	cif/ Adding structures of 1543338 via cif-deposit CGI script.	1543338.cif