Crystallography Open Database

Information card for entry 4030012

Preview

Coordinates	4030012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 N O S2
Calculated formula	C12 H9 N O S2
SMILES	s1cccc1Sc1oc2c(n1)cc(C)cc2
Title of publication	Regioselective thiolation of arenes and heteroarenes: C-h functionalization strategy for C-s bond formation.
Authors of publication	Varun, Begur Vasanthkumar; Prabhu, Kandikere Ramaiah
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	20
Pages of publication	9655 - 9668
a	8.601 ± 0.002 Å
b	9.794 ± 0.002 Å
c	13.733 ± 0.003 Å
α	90°
β	104.807 ± 0.009°
γ	90°
Cell volume	1118.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0659
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.1832
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178479 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00.	4030012.cif
127120	2014-11-12	cif/ Updating files of 4030011, 4030012, 4030013 Original log message: Adding full bibliography for 4030011--4030013.cif.	4030012.cif
125168	2014-10-09	cif/ Adding structures of 4030012 via cif-deposit CGI script.	4030012.cif