Crystallography Open Database

Information card for entry 1516764

Preview

Coordinates	1516764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 N O S
Calculated formula	C13 H17 N O S
SMILES	S=C(N1CCOCC1)Cc1ccc(cc1)C
Title of publication	Decarboxylative Thioamidation of Arylacetic and Cinnamic Acids: A New Approach to Thioamides.
Authors of publication	Guntreddi, Tirumaleswararao; Vanjari, Rajeshwer; Singh, Krishna Nand
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3624
a	6.208 ± 0.002 Å
b	7.7318 ± 0.0013 Å
c	14 ± 0.003 Å
α	100.602 ± 0.015°
β	91.28 ± 0.02°
γ	104.16 ± 0.02°
Cell volume	638.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1516764.cif
121370	2014-08-05	cif/ Updating files of 1516764, 1516765 Original log message: Adding full bibliography for 1516764--1516765.cif.	1516764.cif
118824	2014-07-01	cif/ Adding structures of 1516764, 1516765 via cif-deposit CGI script.	1516764.cif