Crystallography Open Database

Information card for entry 2244007

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Structure parameters

Common name	MEA-dithiazine
Chemical name	2-(1,3,5-Dithiazinan-5-yl)ethanol
Formula	C5 H11 N O S2
Calculated formula	C5 H11 N O S2
SMILES	S1CSCN(C1)CCO
Title of publication	An orthorhombic polymorph of 2-(1,3,5-dithiazinan-5-yl)ethanol or MEA-dithiazine
Authors of publication	Schultheiss, Nate; Holtsclaw, Jeremy; Zeller, Matthias
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	2
a	9.716 ± 0.0011 Å
b	8.9709 ± 0.001 Å
c	17.8577 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1556.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0356
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
272050 (current)	2022-01-15	cif/ hkl/ Adding structures of 2244006, 2244007 via cif-deposit CGI script.	2244007.cif 2244007.hkl