Crystallography Open Database

Information card for entry 1512131

Preview

Coordinates	1512131.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Coumarin 314T, Coumarin 504T
Chemical name	ethyl 1,1,7,7-tetramethyl-11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate
Formula	C22 H27 N O4
Calculated formula	C22 H27 N O4
SMILES	C(=O)(c1c(=O)oc2c3c4c(cc2c1)C(CCN4CCC3(C)C)(C)C)OCC
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	25.115 ± 0.008 Å
b	11.99 ± 0.003 Å
c	15.721 ± 0.005 Å
α	90°
β	126.342 ± 0.004°
γ	90°
Cell volume	3813 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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.	1512131.cif
87840	2013-08-27	cif/ Adding structures of 1512130, 1512131, 1512132, 1512133 via cif-deposit CGI script.	1512131.cif