Crystallography Open Database

Information card for entry 7155596

Preview

Coordinates	7155596.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methyl 5-chloro-3-oxo-2-(4-oxopentan-2-yl)-2,3-dihydrobenzofuran-2-carboxylate
Chemical name	methyl 5-chloro-3-oxo-2-(4-oxopentan-2-yl)-2,3-dihydrobenzofuran-2-carboxylate
Formula	C15 H15 Cl O5
Calculated formula	C15 H15 Cl O5
Title of publication	Asymmetric conjugate additions of 2-substituted benzofuran-3(2H)-ones to α,β-unsaturated ketones catalyzed by chiral copper complexes
Authors of publication	Wang, Haojiang; Wang, Yifeng; Zhang, Cheng; Jiang, Yidong; Chu, Mingming; Li, Zhaobo; Du, Xiaohua; Xu, Danqian
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	15.8422 ± 0.0017 Å
b	15.8422 ± 0.0017 Å
c	11.1926 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	2432.7 ± 0.5 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0719
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1733
Goodness-of-fit parameter for all reflections included in the refinement	0.924
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
195800 (current)	2017-04-27	cif/ Adding structures of 7155596 via cif-deposit CGI script.	7155596.cif