Crystallography Open Database

Information card for entry 8107054

Preview

Coordinates	8107054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 N3 O S
Calculated formula	C26 H19 N3 O S
SMILES	s1cc(nc1N1N=C(C[C@@H]1c1ccccc1)c1oc2c(c1)cccc2)c1ccccc1
Title of publication	Crystal structure of 2-(3-(benzofuran-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-4-phenylthiazole, C26H19N3OS
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Ajarim, Mansour D.; Alobaid, Abdulrahman M.; Ghabbour, Hazem A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	935 - 936
a	13.0921 ± 0.0019 Å
b	5.674 ± 0.0008 Å
c	14.417 ± 0.002 Å
α	90°
β	106.217 ± 0.005°
γ	90°
Cell volume	1028.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1164
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
282464 (current)	2023-04-06	cif/ Adding structures of 8107054 via cif-deposit CGI script.	8107054.cif