Crystallography Open Database

Information card for entry 4513841

Preview

Coordinates	4513841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 O4
Calculated formula	C12 H12 O4
SMILES	O(CCC(=C)C(=O)O)c1ccc(C=O)cc1
Title of publication	Nickel-Catalyzed Regio- and Stereoselective Hydrocarboxylation of Alkynes with Formic Acid through Catalytic CO Recycling
Authors of publication	Fu, Ming-Chen; Shang, Rui; Cheng, Wan-Min; Fu, Yao
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	4
Pages of publication	2501
a	4.5824 ± 0.0002 Å
b	19.9078 ± 0.0008 Å
c	12.0067 ± 0.0004 Å
α	90°
β	94.374 ± 0.003°
γ	90°
Cell volume	1092.13 ± 0.07 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181414 (current)	2016-04-04	cif/ Updating files of 4513840, 4513841 Original log message: Adding full bibliography for 4513840--4513841.cif.	4513841.cif
178193	2016-03-15	cif/ Adding structures of 4513841 via cif-deposit CGI script.	4513841.cif