Crystallography Open Database

Information card for entry 1545495

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Structure parameters

Chemical name	4-Methyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
Formula	C9 H9 N O S
Calculated formula	C9 H9 N O S
SMILES	S1c2ccccc2N(C(=O)C1)C
Title of publication	4-Methyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
Authors of publication	Ellouz, Mohamed; Sebbar, Nada Kheira; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	2
Pages of publication	x170097
a	7.3148 ± 0.0006 Å
b	8.403 ± 0.0006 Å
c	27.67 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1700.8 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
193957 (current)	2017-03-05	cif/ hkl/ Adding structures of 1545495 via cif-deposit CGI script.	1545495.cif 1545495.hkl