Crystallography Open Database

Information card for entry 1542889

Preview

Coordinates	1542889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 O6
Calculated formula	C14 H18 O6
SMILES	O=C(O)/C(=C1\C(=C\C)\CC(C1)(C(=O)OC)C(=O)OC)C
Title of publication	Highly Stereo- and Regioselective Hydrocarboxylation of Diynes with Carbon Dioxide.
Authors of publication	Cao, Tao; Ma, Shengming
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1510 - 1513
a	6.2663 ± 0.001 Å
b	14.1771 ± 0.0019 Å
c	16.226 ± 0.003 Å
α	90°
β	97.633 ± 0.004°
γ	90°
Cell volume	1428.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.1064
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1629
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
181446 (current)	2016-04-04	cif/ Updating files of 1542889, 1542890 Original log message: Adding full bibliography for 1542889--1542890.cif.	1542889.cif
178263	2016-03-18	cif/ Adding structures of 1542889 via cif-deposit CGI script.	1542889.cif