Crystallography Open Database

Information card for entry 2243352

Preview

Coordinates	2243352.cif
Structure factors	2243352.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 2-[(2<i>Z</i>)-2-(2-chlorobenzylidene)-3-oxo-3,4-dihydro-2<i>H</i>-\ 1,4-benzothiazin-4-yl]acetate
Formula	C19 H16 Cl N O3 S
Calculated formula	C19 H16 Cl N O3 S
SMILES	Clc1c(/C=C/2Sc3c(N(C2=O)CC(=O)OCC)cccc3)cccc1
Title of publication	Crystal structure, Hirshfeld surface analysis and interaction energy, DFT and antibacterial activity studies of ethyl 2-[(2<i>Z</i>)-2-(2-chlorobenzylidene)-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl]acetate
Authors of publication	Sebbar, Ghizlane; Mohamed, Ellouz; Hökelek, Tuncer; Mague, Joel T.; Sebbar, Nada Kheira; Essassi, El Mokhtar; Belkadi, Bouchra
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	5
Pages of publication	629 - 636
a	11.6882 ± 0.0002 Å
b	9.0903 ± 0.0002 Å
c	16.9533 ± 0.0003 Å
α	90°
β	105.105 ± 0.001°
γ	90°
Cell volume	1739.04 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.048
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
250492 (current)	2020-04-08	cif/ hkl/ Adding structures of 2243352 via cif-deposit CGI script.	2243352.cif 2243352.hkl