Crystallography Open Database

Information card for entry 4030290

Preview

Coordinates	4030290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 O5
Calculated formula	C19 H16 O5
SMILES	O1c2ccccc2[C@H](CC1=O)[C@H]1c2c(OC(=O)C1)cc(OC)cc2.O1c2ccccc2[C@@H](CC1=O)[C@@H]1c2c(OC(=O)C1)cc(OC)cc2
Title of publication	Electroreductive Dimerization of Coumarin and Coumarin Analogues at Carbon Cathodes.
Authors of publication	Pasciak, Erick M.; Rittichier, Jonathan T.; Chen, Chun-Hsing; Mubarak, Mohammad S.; VanNieuwenhze, Michael S.; Peters, Dennis G.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	274
a	6.6262 ± 0.0011 Å
b	7.6055 ± 0.0016 Å
c	16.197 ± 0.002 Å
α	84.686 ± 0.01°
β	81.539 ± 0.01°
γ	65.692 ± 0.008°
Cell volume	735.3 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1294
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for all reflections	0.2806
Weighted residual factors for significantly intense reflections	0.1992
Weighted residual factors for all reflections included in the refinement	0.2736
Goodness-of-fit parameter for all reflections included in the refinement	0.9912
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178481 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02.	4030290.cif
130702	2015-02-04	cif/ Updating files of 4030290 Original log message: Adding full bibliography for 4030290.cif.	4030290.cif
128320	2014-12-06	cif/ Adding structures of 4030290 via cif-deposit CGI script.	4030290.cif