Crystallography Open Database

Information card for entry 8107385

Preview

Coordinates	8107385.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-(1-(2-(4-hydoxy-3,5-dimethoxybenzylidene)hydrazinyl)ethylidene)chroman-2,4- dione dihydrate
Chemical name	3-(1-(2-(4-hydoxy-3,5-dimethoxybenzylidene)hydrazinyl)ethylidene)chroman-2,4- dione dihydrate
Formula	C20 H22 N2 O8
Calculated formula	C20 H22 N2 O8
SMILES	O1C(=O)/C(=C(N/N=C/c2cc(OC)c(O)c(OC)c2)/C)C(=O)c2ccccc12.O.O
Title of publication	The crystal structure of 3-(1-(2-(4-hydroxy-3,5-dimethoxybenzylidene)hydrazinyl)ethylidene)chroman-2,4-dione dihydrate, C20H22N2O8
Authors of publication	Radnović, Nikola D.; Dekić, Biljana R.; Ristić, Milenko N.; Sejmanović, Dragana M.; Aksić, Marija S.; Krüger, Biljana; Rodić, Marko V.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	171 - 173
a	8.7634 ± 0.0008 Å
b	17.929 ± 0.0018 Å
c	12.8437 ± 0.0009 Å
α	90°
β	100.013 ± 0.008°
γ	90°
Cell volume	1987.3 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0571
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
284491 (current)	2023-06-16	cif/ Adding structures of 8107385 via cif-deposit CGI script.	8107385.cif