Crystallography Open Database

Information card for entry 8107213

Preview

Coordinates	8107213.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-(1-(2-((5-Methylthiophen-2-yl)methylene)hydrazinyl)ethylidene)chroman-2,4- dione
Chemical name	1-[-1-(4-Hydroxy-2-oxo-2H-chromen-3-yl)ethylidene]-2-(4-methoxybenziylidene) hydrazine
Formula	C17 H14 N2 O3 S
Calculated formula	C17 H14 N2 O3 S
SMILES	s1c(/C=N/N/C(=C\2C(=O)Oc3c(C2=O)cccc3)C)ccc1C
Title of publication	The crystal structure of 3-(1-(2-((5-methylthiophen-2-yl)methylene)hydrazinyl)ethylidene)chroman-2,4-dione, C17H14N2O3S
Authors of publication	Radulović, Niko S.; Sejmanović, Dragana M.; Ristić, Milenko N.; Dekić, Vidoslav S.; Krüger, Biljana; Kahlenberg, Volker; Rodić, Marko V.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	775 - 777
a	9.8966 ± 0.0005 Å
b	9.436 ± 0.0004 Å
c	16.7115 ± 0.0007 Å
α	90°
β	92.245 ± 0.004°
γ	90°
Cell volume	1559.39 ± 0.12 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
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	0.0411
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
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
283815 (current)	2023-05-17	cif/ Adding structures of 8107213 via cif-deposit CGI script.	8107213.cif