Crystallography Open Database

Information card for entry 7158116

Preview

Coordinates	7158116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H9 F O2 S2
Calculated formula	C17 H9 F O2 S2
SMILES	S1c2c(C(=O)C3OC(=CSC1=3)c1ccccc1)ccc(F)c2
Title of publication	Synthesis of biologically active fused 1,4-oxathiin derivatives from 4-hydroxydithiocoumarins, arylacetylenes and dimethyl sulfoxide by Cu(i)-catalyzed C-H functionalization and cross-dehydrogenative C-S coupling reactions.
Authors of publication	Mondal, Santa; Yashmin, Sabina; Ali, Rashid; Soundaram, R.; Ghosh, Siddhartha S.; Khan, Abu Taleb
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	26
Pages of publication	5818 - 5826
a	14.147 ± 0.002 Å
b	5.4814 ± 0.0008 Å
c	18.975 ± 0.003 Å
α	90°
β	109.36 ± 0.004°
γ	90°
Cell volume	1388.2 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.2129
Weighted residual factors for all reflections included in the refinement	0.236
Goodness-of-fit parameter for all reflections included in the refinement	1.648
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7158116.cif
268939	2021-09-06	cif/ Updating files of 7158116 Original log message: Adding full bibliography for 7158116.cif.	7158116.cif
265701	2021-06-03	cif/ Adding structures of 7158116 via cif-deposit CGI script.	7158116.cif