Crystallography Open Database

Information card for entry 1573754

Preview

Coordinates	1573754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 N O2 S
Calculated formula	C20 H13 N O2 S
SMILES	S(c1ccccc1)c1c(c2oc(=O)c3c(n2)cccc3)cccc1
Title of publication	Disulfide-mediated ruthenium-catalyzed direct C-H thiolation in benzoxazinone systems: selective synthesis of <i>ortho</i>-thiolated 2-arylbenzoxazinones.
Authors of publication	Patra, Debabrata; Mondal, Mohabul Alam; Saha, Amit
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	9
Pages of publication	2229 - 2234
a	7.8169 ± 0.0005 Å
b	8.3525 ± 0.0006 Å
c	12.4587 ± 0.0008 Å
α	81.958 ± 0.002°
β	82.535 ± 0.002°
γ	78.805 ± 0.002°
Cell volume	785.68 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0916
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.1812
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
299126 (current)	2025-04-05	cif/ Updating files of 1573754 Original log message: Adding full bibliography for 1573754.cif.	1573754.cif
297430	2025-01-23	cif/ Adding structures of 1573754 via cif-deposit CGI script.	1573754.cif