Crystallography Open Database

Information card for entry 7215763

Preview

Coordinates	7215763.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-hydroxy-3[1-(3,4,5-trimethoxy-benzylimino)-ethyl]chromen-2-one
Formula	C21 H21 N O6
Calculated formula	C21 H21 N O6
SMILES	O1C(=O)C(/C(=O)c2ccccc12)=C(/NCc1cc(OC)c(OC)c(OC)c1)C
Title of publication	A structural framework of biologically active coumarin derivatives: crystal structure and Hirshfeld surface analysis
Authors of publication	Małecka, Magdalena; Budzisz, Elzbieta
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	29
Pages of publication	6654
a	4.6927 ± 0.0003 Å
b	13.1132 ± 0.001 Å
c	14.7084 ± 0.0014 Å
α	90°
β	90.09 ± 0.006°
γ	90°
Cell volume	905.1 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0536
Weighted residual factors for all reflections included in the refinement	0.0564
Goodness-of-fit parameter for all reflections included in the refinement	0.8
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
180488 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/57.	7215763.cif
119416	2014-07-07	cif/ Updating files of 7215763, 7215764, 7215765 Original log message: Adding full bibliography for 7215763--7215765.cif.	7215763.cif
112955	2014-05-07	cif/ Adding structures of 7215763, 7215764, 7215765 via cif-deposit CGI script.	7215763.cif