Crystallography Open Database

Information card for entry 7222289

Preview

Coordinates	7222289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl N O2 S2
Calculated formula	C16 H15 Cl N O2 S2
SMILES	Clc1ccc(N2C(=O)C(=C(SCC)SCC)C=CC2=O)cc1
Title of publication	PBr3-Mediated [5+1]Annulation of alpha-Alkenoyl-alpha-Carbamoyl Ketene-S,S-acetals: Access to Substituted Pyridine-2,6(1H,3H)-diones
Authors of publication	shi, liping; zhang, qian; gan, fengjiao; Zhang, Rui; ding, yuanli; liu, chun; Dong, Dewen
Journal of publication	RSC Adv.
Year of publication	2015
a	12.739 ± 0.005 Å
b	5.382 ± 0.002 Å
c	24.848 ± 0.01 Å
α	90°
β	103.362 ± 0.006°
γ	90°
Cell volume	1657.5 ± 1.1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1157
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7222289.cif
158299	2015-09-25	cif/ Adding structures of 7222289 via cif-deposit CGI script.	7222289.cif