Crystallography Open Database

Information card for entry 1567719

Preview

Coordinates	1567719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N O S
Calculated formula	C14 H11 N O S
SMILES	S1N(C(=O)c2c1cccc2)Cc1ccccc1
Title of publication	Ligand-free access to benzisothiazolones and benzisoselenazolones through NiFe <sub>2</sub> O <sub>4</sub> catalyzed concomitant annulation of 2-halobenzanilides with chalcogens and their late-stage transformations
Authors of publication	Dhara, Samiran; Saha, Moumita; Das, Asish R.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	40
Pages of publication	19501 - 19513
a	9.6609 ± 0.0007 Å
b	6.3361 ± 0.0005 Å
c	19.6298 ± 0.0014 Å
α	90°
β	96.172 ± 0.003°
γ	90°
Cell volume	1194.62 ± 0.15 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	0.0677
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1727
Weighted residual factors for all reflections included in the refinement	0.1767
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1567719.cif
278346	2022-10-05	cif/ Adding structures of 1567719 via cif-deposit CGI script.	1567719.cif