Crystallography Open Database

Information card for entry 7222406

Preview

Coordinates	7222406.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2Z)-N,3-dibutyl-4-(2-oxo-2H-chromen-3-yl)-2,3- dihydro-1,3-thiazol-2-iminium bromide
Formula	C20 H25 Br N2 O2 S
Calculated formula	C20 H25 Br N2 O2 S
SMILES	[Br-].c1(=O)c(cc2c(cccc2)o1)c1csc([n+]1CCCC)NCCCC
Title of publication	An Improved One-Pot Multicomponent Strategy for the Preparation of Thiazoline, Thiazolidinone and Thiazolidinol Scaffolds
Authors of publication	Kumbhare, Ravindra M.; appalanaidu, killari; Dadmal, Tulshiram L.; Nanubolu, Jagadeesh babu
Journal of publication	RSC Adv.
Year of publication	2015
a	11.7828 ± 0.0008 Å
b	11.0859 ± 0.0007 Å
c	16.1335 ± 0.001 Å
α	90°
β	93.199 ± 0.001°
γ	90°
Cell volume	2104.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0334
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222406.cif
159569	2015-10-03	cif/ Adding structures of 7222406 via cif-deposit CGI script.	7222406.cif