Crystallography Open Database

Information card for entry 8102531

Preview

Coordinates	8102531.cif
External links	ChemSpider

Structure parameters

Chemical name	3-Carboxyethyl-7-diethylaminocoumarin, C~16~H~19~NO~4~
Formula	C16 H19 N O4
Calculated formula	C16 H19 N O4
SMILES	o1c2cc(N(CC)CC)ccc2cc(c1=O)C(=O)OCC
Title of publication	Crystal structure of 3-carboxyethyl-7-diethylaminocoumarin, C16H19NO4
Authors of publication	Xiaochuan Li; Woo Taik Lim; Sung-Hoon Kim; Young-A Son
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	593
a	6.744 ± 0.0013 Å
b	15.846 ± 0.003 Å
c	13.375 ± 0.003 Å
α	90°
β	97.36 ± 0.03°
γ	90°
Cell volume	1417.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0724
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1698
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.9 Å
Diffraction radiation type	synchrotronradiation
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102531.cif
176728	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 8.	8102531.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102531.cif
13270	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102531 via cif-deposit CGI script.	8102531.cif