Crystallography Open Database

Information card for entry 2242303

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Structure parameters

Common name	(1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-(acetylamino)-4-oxo-2,3-diphenyl-1,3-\ thiazinan-1-ium-1-olate
Chemical name	(1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-Acetylamino-4-oxo-2,3-diphenyl-1,3-thiazinan-1-ium-1-olate
Formula	C18 H18 N2 O3 S
Calculated formula	C18 H18 N2 O3 S
SMILES	[C@H]1(c2ccccc2)N(C(=O)[C@H](CS1=O)NC(=O)C)c1ccccc1
Title of publication	Crystal structure of (1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-acetylamino-4-oxo-2,3-diphenyl-1,3-thiazinan-1-ium-1-olate
Authors of publication	Yennawar, Hemant P.; Noble, Duncan J.; Silverberg, Lee J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	10
Pages of publication	1417 - 1420
a	12.872 ± 0.006 Å
b	10.139 ± 0.005 Å
c	13.46 ± 0.006 Å
α	90°
β	103.104 ± 0.009°
γ	90°
Cell volume	1710.9 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
200205 (current)	2017-09-06	cif/ hkl/ Adding structures of 2242303 via cif-deposit CGI script.	2242303.cif 2242303.hkl