Crystallography Open Database

Information card for entry 7247760

Preview

Coordinates	7247760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 Cl F3 N3 O S
Calculated formula	C16 H11 Cl F3 N3 O S
SMILES	c1(ccc(cc1)C1=NN(C(=S)O1)CNc1ccccc1C(F)(F)F)Cl
Title of publication	A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione-N-Mannich derivatives: in vitro bioactivity and molecular docking
Authors of publication	Al-Wahaibi, Lamya H.; Alagappan, Kowsalya; Gomila, Rosa M.; Blacque, Olivier; Frontera, Antonio; Percino, M. Judith; El-Emam, Ali A.; Thamotharan, Subbiah
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	48
Pages of publication	34064 - 34077
a	4.7906 ± 0.0002 Å
b	13.1169 ± 0.0006 Å
c	25.4767 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1600.9 ± 0.12 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287718 (current)	2023-11-22	cif/ Adding structures of 7247760, 7247761 via cif-deposit CGI script.	7247760.cif