Crystallography Open Database

Information card for entry 1550646

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Structure parameters

Chemical name	2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-8<i>H</i>-indeno[1,2-<i>d</i>]thiazole
Formula	C25 H17 Cl F N3 S
Calculated formula	C25 H17 Cl F N3 S
SMILES	c12c(c3c(C1)cccc3)nc(N1C(CC(c3ccc(cc3)Cl)=N1)c1ccc(cc1)F)s2
Title of publication	2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-8<i>H</i>-indeno[1,2-<i>d</i>]thiazole
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alqahtani, Alaa; Hegazy, Amany S.; Kariuki, Benson M.
Journal of publication	IUCrData
Year of publication	2019
Journal volume	4
Journal issue	2
Pages of publication	x190218
a	11.6975 ± 0.0006 Å
b	11.0671 ± 0.0005 Å
c	16.5395 ± 0.001 Å
α	90°
β	100.303 ± 0.006°
γ	90°
Cell volume	2106.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0839
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550646.cif 1550646.hkl
213813	2019-02-23	cif/ hkl/ Adding structures of 1550646 via cif-deposit CGI script.	1550646.cif 1550646.hkl