Crystallography Open Database

Information card for entry 4026535

Preview

Coordinates	4026535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 Cl O6
Calculated formula	C22 H21 Cl O6
SMILES	Clc1cc2C(CC(=O)c3ccccc3)C(Oc2cc1)(C(=O)OCC)C(=O)OCC
Title of publication	K2CO3-Promoted Domino Reactions: Construction of Functionalized 2,3-Dihydrobenzofurans and Clofibrate Analogues
Authors of publication	Qu-Bo Li; Fei-Ting Zhou; Zheng-Geng Liu; Xue-Feng Li; Wei-Dong Zhu; Jian-Wu Xie
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7222 - 7228
a	9.0198 ± 0.0004 Å
b	11.6551 ± 0.0006 Å
c	11.6797 ± 0.0005 Å
α	97.658 ± 0.003°
β	110.694 ± 0.003°
γ	106.89 ± 0.003°
Cell volume	1060.22 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.2184
Weighted residual factors for all reflections included in the refinement	0.2603
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4026535.html