Crystallography Open Database

Information card for entry 4029330

Preview

Coordinates	4029330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 O4
Calculated formula	C15 H18 O4
SMILES	O=C(/C(=C/C(C)(C)C)OC(=O)OC)c1ccccc1
Title of publication	Gold-Catalyzed Oxidative Reactions of Propargylic Carbonates Involving 1,2-Carbonate Migration: Stereoselective Synthesis of Functionalized Alkenes.
Authors of publication	Sun, Ning; Chen, Ming; Liu, Yuanhong
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	9
Pages of publication	4055 - 4067
a	23.655 ± 0.003 Å
b	9.7505 ± 0.001 Å
c	15.4692 ± 0.0016 Å
α	90°
β	126.057 ± 0.002°
γ	90°
Cell volume	2884.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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/4029330.html