Crystallography Open Database

Information card for entry 1570362

Preview

Coordinates	1570362.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-3-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1-(thiazol-2-yl)prop-2-en-1-one
Formula	C21 H15 N3 O S
Calculated formula	C21 H15 N3 O S
SMILES	C(=O)(c1nccs1)/C=C/c1c(c2ccccc2)nn(c1)c1ccccc1
Title of publication	(E)-3-(1,3-Diphenyl-1H-pyrazol-4-yl)-1-(thiazol-2-yl)prop-2-en-1-one
Authors of publication	Koh, Dongsoo
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	11
Pages of publication	x230997
a	9.3312 ± 0.0019 Å
b	19.124 ± 0.004 Å
c	9.977 ± 0.002 Å
α	90°
β	95.453 ± 0.007°
γ	90°
Cell volume	1772.3 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0948
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1570362.cif
287722	2023-11-22	cif/ Adding structures of 1570362 via cif-deposit CGI script.	1570362.cif