Crystallography Open Database

Information card for entry 7247761

Preview

Coordinates	7247761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Cl F2 N3 O S
Calculated formula	C15 H10 Cl F2 N3 O S
SMILES	c1(ccc(cc1)C1=NN(C(=S)O1)CNc1c(ccc(c1)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	28.8781 ± 0.0009 Å
b	13.8936 ± 0.0004 Å
c	7.7325 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3102.44 ± 0.18 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	7
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	7247761.cif