Crystallography Open Database

Information card for entry 7062168

Preview

Coordinates	7062168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H9 Br O S3
Calculated formula	C16 H9 Br O S3
SMILES	Brc1ccc(cc1)[C@@H]1SSC2Sc3c(cccc3)C(=O)C1=2
Title of publication	Unconventional sulfur transfer behaviour of 4-hydroxy-dithiocoumarin: an easy access to biologically potent 1,2-dithiolane scaffolds
Authors of publication	Mahato, Karuna; Mondal, Santa; Ali, Ahmed; Bagdi, Prasanta Ray; Khan, Abu T.; Arora, Neha; Ghosh, Siddhartha Sankar
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	4
Pages of publication	1954 - 1961
a	5.5072 ± 0.0002 Å
b	12.8308 ± 0.0004 Å
c	21.227 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1499.94 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0777
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
281519 (current)	2023-03-04	cif/ Updating files of 7062168 Original log message: Adding full bibliography for 7062168.cif.	7062168.cif
279884	2022-12-14	cif/ Adding structures of 7062168 via cif-deposit CGI script.	7062168.cif