Crystallography Open Database

Information card for entry 4027156

Preview

Structure parameters

Formula	C7 H5 N O S
Calculated formula	C7 H5 N O S
SMILES	S1c2ccccc2C(=O)N1
Title of publication	Concise Approach to Benzisothiazol-3(2H)-one via Copper-Catalyzed Tandem Reaction of o-Bromobenzamide and Potassium Thiocyanate in Water
Authors of publication	Fei Wang; Chao Chen; Geng Deng; Chanjuan Xi
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4148 - 4151
a	6.9074 ± 0.0014 Å
b	8.0365 ± 0.0016 Å
c	12.211 ± 0.002 Å
α	101.66 ± 0.03°
β	92.96 ± 0.03°
γ	96.79 ± 0.03°
Cell volume	657.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	0.574
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027156.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027156.cif
81224	2013-04-14	cif/ Adding structures of 4027156 via cif-deposit CGI script.	4027156.cif