Crystallography Open Database

Information card for entry 7222454

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Structure parameters

Chemical name	(3,5-bis(4-chlorophenyl)thiophen-2-yl)(4-chlorophenyl)methanone
Formula	C23 H13 Cl3 O S
Calculated formula	C23 H13 Cl3 O S
SMILES	Clc1ccc(C(=O)c2sc(cc2c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
Title of publication	A Direct Greener Route towards the Synthesis of 2-Aroyl-3,5-diarylthiophenes from 1,5-Diketones
Authors of publication	Chithiravel, Rengasamy; Rajaguru, Kandasamy; Muthusubramanian, Shanmugam; Bhuvanesh, Nattamai
Journal of publication	RSC Adv.
Year of publication	2015
a	7.5101 ± 0.0018 Å
b	9.387 ± 0.002 Å
c	14.553 ± 0.004 Å
α	97.563 ± 0.002°
β	92.562 ± 0.002°
γ	107.979 ± 0.002°
Cell volume	963.4 ± 0.4 Å³
Cell temperature	110.15 K
Ambient diffraction temperature	110.15 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	0.0389
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7222454.cif
160993	2015-10-08	cif/ Adding structures of 7222454 via cif-deposit CGI script.	7222454.cif