Crystallography Open Database

Information card for entry 2243403

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Structure parameters

Chemical name	(<i>Z</i>)-4-Hexyl-2-(4-methylbenzylidene)-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one
Formula	C22 H25 N O S
Calculated formula	C22 H25 N O S
SMILES	S1c2ccccc2N(C(=O)/C1=C/c1ccc(cc1)C)CCCCCC
Title of publication	Crystal structure, Hirshfeld surface analysis and interaction energy, DFT and antibacterial activity studies of (<i>Z</i>)-4-hexyl-2-(4-methylbenzylidene)-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one
Authors of publication	Sebbar, Ghizlane; Hni, Brahim; Hökelek, Tuncer; Mague, Joel T.; Sebbar, Nada Kheira; Belkadi, Bouchra; Essassi, El Mokhtar
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	6
Pages of publication	889 - 895
a	8.8581 ± 0.0019 Å
b	9.183 ± 0.002 Å
c	13.021 ± 0.003 Å
α	106.474 ± 0.003°
β	109.398 ± 0.003°
γ	93.383 ± 0.003°
Cell volume	944.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0588
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
252317 (current)	2020-05-23	cif/ hkl/ Adding structures of 2243403 via cif-deposit CGI script.	2243403.cif 2243403.hkl