Crystallography Open Database

Information card for entry 1512232

Preview

Coordinates	1512232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 S
Calculated formula	C15 H14 S
SMILES	S(c1ccc(cc1)C)/C=C\c1ccccc1
Title of publication	Regioselective hydrothiolation of alkynes by sulfonyl hydrazides using organic ionic base-Brønsted Acid.
Authors of publication	Singh, Rahul; Raghuvanshi, Dushyant Singh; Singh, Krishna Nand
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	16
Pages of publication	4202 - 4205
a	9.335 ± 0.003 Å
b	17.041 ± 0.004 Å
c	8.6 ± 0.003 Å
α	90°
β	116 ± 0.04°
γ	90°
Cell volume	1229.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.1975
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1478
Weighted residual factors for all reflections included in the refinement	0.2078
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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.	1512232.cif
132067	2015-02-19	cif/1/51/22/ (antanas@koala.ibt.lt) Fixing publication title for CIF 1512232.	1512232.cif
87936	2013-08-27	cif/ Adding structures of 1512232 via cif-deposit CGI script.	1512232.cif