Crystallography Open Database

Information card for entry 1567863

Preview

Coordinates	1567863.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-(4-Fluorophenyl)-1-[4-(4-methylphenyl)thiazol-2-yl]-3-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole
Formula	C28 H22 F N3 O S
Calculated formula	C28 H22 F N3 O S
SMILES	s1c(N2N=C(CC2c2ccc(F)cc2)c2ccc(OCC#C)cc2)nc(c1)c1ccc(cc1)C
Title of publication	5-(4-Fluorophenyl)-1-[4-(4-methylphenyl)thiazol-2-yl]-3-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole
Authors of publication	Archana, Sreeramapura D.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Yathirajan, Hemmige S.; Balerao, Rishik; Butcher, Ray J.
Journal of publication	IUCrData
Year of publication	2022
Journal volume	7
Journal issue	10
Pages of publication	x221003
a	10.7859 ± 0.0013 Å
b	14.5638 ± 0.0016 Å
c	14.9956 ± 0.0014 Å
α	90°
β	97.144 ± 0.003°
γ	90°
Cell volume	2337.3 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0623
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
278797 (current)	2022-10-26	cif/ Adding structures of 1567863 via cif-deposit CGI script.	1567863.cif