Crystallography Open Database

Information card for entry 8106553

Preview

Coordinates	8106553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 F2 N5 O S
Calculated formula	C23 H17 F2 N5 O S
SMILES	c1ccc(C2CC(c3ccc(cc3)F)N(c3nc(c(/N=N/c4ccc(cc4)F)s3)C)N=2)o1
Title of publication	Crystal structure of (E)-2-(5-(4-fluorophenyl)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-5-((4-fluorophenyl)diazenyl)-4-methylthiazole, C23H17F2N5OS
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Kariuki, Benson M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	413 - 415
a	5.2272 ± 0.0004 Å
b	26.7398 ± 0.0015 Å
c	15.2645 ± 0.001 Å
α	90°
β	97.726 ± 0.007°
γ	90°
Cell volume	2114.2 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.1016
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
280529 (current)	2023-01-23	cif/ Adding structures of 8106553 via cif-deposit CGI script.	8106553.cif