Crystallography Open Database

Information card for entry 4518224

Preview

Coordinates	4518224.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2E)-N-cyclohexyl-2-({2-[(2-oxo-2H-1-benzopyran-3-yl)methoxy]phenyl} methylidene)hydrazine-1-carbothioamide
Formula	C24 H25 N3 O3 S
Calculated formula	C23.115 H23.3775 N3 O3 S
Title of publication	Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV-Vis) Characterization, and Quantum Chemical Analysis.
Authors of publication	Basri, Rabia; Khalid, Muhammad; Shafiq, Zahid; Tahir, Muhammad Suleman; Khan, Muhammad Usman; Tahir, Muhammad Nawaz; Naseer, Muhammad Moazzam; Braga, Ataualpa Albert Carmo
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	46
Pages of publication	30176 - 30188
a	17.8975 ± 0.0013 Å
b	11.9162 ± 0.0008 Å
c	41.526 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8856.3 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1318
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
259506 (current)	2020-12-04	cif/ Updating files of 4518223, 4518224 Original log message: Adding full bibliography for 4518223--4518224.cif.	4518224.cif
259077	2020-11-11	cif/ Adding structures of 4518224 via cif-deposit CGI script.	4518224.cif