Crystallography Open Database

Information card for entry 7155275

Preview

Coordinates	7155275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 N O2 S2
Calculated formula	C19 H15 N O2 S2
SMILES	S(C(Sc1ccccc1)c1c(N(=O)=O)cccc1)c1ccccc1
Title of publication	Regioselective transition metal- and halogen-free direct dithiolation at C(sp(3))-H of nitrotoluenes with diaryl disulfides.
Authors of publication	Kumar, Shailesh; Kadu, Rahul; Kumar, Sangit
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	39
Pages of publication	9210 - 9214
a	16.385 ± 0.002 Å
b	13.037 ± 0.002 Å
c	8.2869 ± 0.0014 Å
α	90°
β	103.74 ± 0.006°
γ	90°
Cell volume	1719.5 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 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	0.0623
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.0511
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
188280 (current)	2016-11-08	cif/ Updating files of 7155275, 7155276, 7155277 Original log message: Adding full bibliography for 7155275--7155277.cif.	7155275.cif
187184	2016-10-08	cif/ Updating files of 7155275, 7155276, 7155277 Original log message: Adding full bibliography for 7155275--7155277.cif.	7155275.cif
186276	2016-09-08	cif/ Adding structures of 7155275, 7155276, 7155277 via cif-deposit CGI script.	7155275.cif