Crystallography Open Database

Information card for entry 1513146

Preview

Coordinates	1513146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N O2 S
Calculated formula	C13 H11 N O2 S
SMILES	c1(ccc(cc1)SCc1ccccc1)N(=O)=O
Title of publication	Convenient MW-Assisted Synthesis of Unsymmetrical Sulfides Using Sulfonyl Hydrazides as Aryl Thiol Surrogate
Authors of publication	Singh, Neetu; Singh, Rahul; Raghuvanshi, Dushyant S.; Singh, Krishna Nand
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5874
a	11.173 ± 0.014 Å
b	8.197 ± 0.013 Å
c	14.575 ± 0.016 Å
α	90°
β	112.89 ± 0.008°
γ	90°
Cell volume	1230 ± 3 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 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	0.1009
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.2173
Weighted residual factors for all reflections included in the refinement	0.2402
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513146.cif
91724	2013-12-13	cif/ Adding structures of 1513146 via cif-deposit CGI script.	1513146.cif