Crystallography Open Database

Information card for entry 1512130

Preview

Coordinates	1512130.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Coumarin 343
Chemical name	11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid
Formula	C16 H15 N O4
Calculated formula	C16 H15 N O4
SMILES	C(=O)(c1c(=O)oc2c3c4c(cc2c1)CCCN4CCC3)O
Title of publication	Molecular Origins of Optoelectronic Properties in Coumarins 343, 314T, 445, and 522B
Authors of publication	Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; McKechnie, Scott
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	27
Pages of publication	14130
a	7.707 ± 0.003 Å
b	13.875 ± 0.005 Å
c	23.418 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2504.2 ± 1.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0826
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.1873
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512130.cif
87840	2013-08-27	cif/ Adding structures of 1512130, 1512131, 1512132, 1512133 via cif-deposit CGI script.	1512130.cif