Crystallography Open Database

Information card for entry 7111860

Preview

Coordinates	7111860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Cl2 O5
Calculated formula	C26 H24 Cl2 O5
SMILES	Clc1c(C(=O)C2=C3c4ccccc4C(C3CC(C2)(C(=O)OC)C(=O)OC)(C)C)ccc(Cl)c1
Title of publication	Metal-free cascade radical cyclization of 1,6-enynes with aldehydes
Authors of publication	Jian-Yi Luo; Hui-Liang Hua; Zi-Sheng Chen; Zhao-Zhao Zhou; Yan-Fang Yang; Ping-Xin Zhou; Yu-Tao He; Xue-Yuan Liu; Yong-Min Liang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	1564
a	7.9958 ± 0.0003 Å
b	15.4197 ± 0.0005 Å
c	19.3202 ± 0.0006 Å
α	90°
β	91.49 ± 0.003°
γ	90°
Cell volume	2381.24 ± 0.14 Å³
Cell temperature	294.11 ± 0.1 K
Ambient diffraction temperature	294.11 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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