Crystallography Open Database

Information card for entry 1546715

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Structure parameters

Chemical name	(<i>Z</i>)-2-(2-Chlorobenzylidene)-4-(prop-2-ynyl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
Formula	C18 H12 Cl N O S
Calculated formula	C18 H12 Cl N O S
SMILES	Clc1c(/C=C/2Sc3ccccc3N(C2=O)CC#C)cccc1
Title of publication	(<i>Z</i>)-2-(2-Chlorobenzylidene)-4-(prop-2-ynyl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
Authors of publication	Sebbar, Nada Kheira; Ellouz, Mohamed; Ouzidan, Younes; Kaur, Manpreet; Essassi, El Mokhtar; Jasinski, Jerry P.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	6
Pages of publication	x170889
a	13.3937 ± 0.0008 Å
b	8.9106 ± 0.0004 Å
c	13.394 ± 0.0007 Å
α	90°
β	99.765 ± 0.005°
γ	90°
Cell volume	1575.36 ± 0.15 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	0.0579
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199311 (current)	2017-07-25	cif/ hkl/ Adding structures of 1546715 via cif-deposit CGI script.	1546715.cif 1546715.hkl