Crystallography Open Database

Information card for entry 7153864

Preview

Coordinates	7153864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 O6
Calculated formula	C19 H12 O6
SMILES	C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
Title of publication	Synthesis, antibacterial activities, and theoretical studies of dicoumarols.
Authors of publication	Li, Jing; Hou, Zheng; Chen, Guang-Hui; Li, Fen; Zhou, Ying; Xue, Xiao-Yan; Li, Zhou-Peng; Jia, Min; Zhang, Zi-Dan; Li, Ming-Kai; Luo, Xiao-Xing
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	29
Pages of publication	5528 - 5535
a	8.403 ± 0.006 Å
b	15.083 ± 0.01 Å
c	11.686 ± 0.008 Å
α	90°
β	98.565 ± 0.006°
γ	90°
Cell volume	1464.6 ± 1.7 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	0.0506
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153864.cif
119514	2014-07-07	cif/ Updating files of 7153864 Original log message: Adding full bibliography for 7153864.cif.	7153864.cif
115585	2014-06-04	cif/ Adding structures of 7153864 via cif-deposit CGI script.	7153864.cif