Crystallography Open Database

Information card for entry 2239049

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Structure parameters

Chemical name	4-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
Formula	C18 H16 N4 O S
Calculated formula	C18 H16 N4 O S
SMILES	O=C1CSc2c(N1Cc1nnn(c1)Cc1ccccc1)cccc2
Title of publication	4-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
Authors of publication	Sebbar, Nada Kheira; Zerzouf, Abdelfettah; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	o160 - o161
a	13.283 ± 0.002 Å
b	5.3661 ± 0.001 Å
c	23.281 ± 0.004 Å
α	90°
β	96.633 ± 0.01°
γ	90°
Cell volume	1648.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0664
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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