Crystallography Open Database

Information card for entry 7222404

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Structure parameters

Formula	C15 H9 N S2
Calculated formula	C15 H9 N S2
SMILES	s1c2c(nc1c1csc3c1cccc3)cccc2
Title of publication	An Efficient Desulfitative C-C Cross Coupling of Fused Thiazolidine-2-thione with Boronic Acids and Boronic Acid Pinacol esters: Formation of Fused Thiazoles
Authors of publication	Rajaguru, Kandasamy; Mariappan, Arumugam; Manjusri, Ramachandran; Muthusubramanian, Shanmugam; Bhuvanesh, Nattamai
Journal of publication	RSC Adv.
Year of publication	2015
a	25.831 ± 0.003 Å
b	11.8166 ± 0.0011 Å
c	3.9035 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1191.5 ± 0.2 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	7222404.cif
159568	2015-10-03	cif/ Adding structures of 7222404, 7222405 via cif-deposit CGI script.	7222404.cif