Crystallography Open Database

Information card for entry 7155276

Preview

Coordinates	7155276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 Br2 N O2 S2
Calculated formula	C19 H13 Br2 N O2 S2
SMILES	Brc1ccc(SC(Sc2ccc(Br)cc2)c2ccc(N(=O)=O)cc2)cc1
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	7.6546 ± 0.0008 Å
b	29.982 ± 0.003 Å
c	8.7107 ± 0.001 Å
α	90°
β	108.845 ± 0.004°
γ	90°
Cell volume	1891.9 ± 0.4 Å³
Cell temperature	187 ± 2 K
Ambient diffraction temperature	187.23 K
Number of distinct elements	6
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	0.0434
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.0694
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.	7155276.cif
187184	2016-10-08	cif/ Updating files of 7155275, 7155276, 7155277 Original log message: Adding full bibliography for 7155275--7155277.cif.	7155276.cif
186276	2016-09-08	cif/ Adding structures of 7155275, 7155276, 7155277 via cif-deposit CGI script.	7155276.cif