Crystallography Open Database

Information card for entry 8106418

Preview

Coordinates	8106418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 F N6 S
Calculated formula	C29 H25 F N6 S
SMILES	s1cc(nc1N1N=C(CC1c1ccc(F)cc1)c1ccc(cc1)C)c1nnn(c2ccc(cc2)C)c1C
Title of publication	Crystal structure of 2-(5-(4-fluorophenyl)-3-p-tolyl-4,5-dihydro-1H-pyrazol-1-yl)-4-(5-methyl-1-p-tolyl-1H-1,2,3-triazol-4-yl)thiazole, C29H25FN6S
Authors of publication	Ghabbour, Hazem A.; Abdel-Wahab, Bakr F.; Alamri, Mesfer; Al-Omar, Mohamed A.; El-Hiti, Gamal A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	1
Pages of publication	21 - 23
a	7.5726 ± 0.0008 Å
b	11.1428 ± 0.0013 Å
c	16.412 ± 0.002 Å
α	91.823 ± 0.005°
β	102.277 ± 0.005°
γ	106.692 ± 0.004°
Cell volume	1289.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1434
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.1738
Weighted residual factors for all reflections included in the refinement	0.2047
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
280147 (current)	2023-01-06	cif/ Adding structures of 8106418 via cif-deposit CGI script.	8106418.cif