Crystallography Open Database

Information card for entry 2311493

Preview

Coordinates	2311493.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-(3-Phenylisothiazol-4-yl)-1,3,4-oxathiazol-2-one
Formula	C11 H6 N2 O2 S2
Calculated formula	C11 H6 N2 O2 S2
SMILES	s1nc(c(C2OC(=O)SN=2)c1)c1ccccc1
Title of publication	The crystal structures of two isomers of 5-(phenyl-iso-thia-zol-yl)-1,3,4-oxa-thia-zol-2-one.
Authors of publication	Zhu, Shuguang; Schriver, Melbourne J.; Hendsbee, Arthur D.; Masuda, Jason D.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1726 - 1731
a	9.7202 ± 0.0006 Å
b	9.9723 ± 0.0006 Å
c	11.2165 ± 0.0007 Å
α	90°
β	90.399 ± 0.001°
γ	90°
Cell volume	1087.22 ± 0.12 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	0.0309
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245928 (current)	2019-12-25	cif/ Adding structures of 2311492, 2311493 via cif-deposit CGI script.	2311493.cif