Crystallography Open Database

Information card for entry 1503337

Preview

Coordinates	1503337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N2 S
Calculated formula	C16 H16 N2 S
SMILES	S(c1c(ccc(c1)C)NC#N)c1cc(ccc1C)C
Title of publication	Copper-catalyzed domino intra- and intermolecular C-S cross-coupling reactions: synthesis of 2-(arylthio)arylcyanamides.
Authors of publication	Ramana, Tamminana; Saha, Prasenjit; Das, Manas; Punniyamurthy, Tharmalingam
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	1
Pages of publication	84 - 87
a	22.1067 ± 0.001 Å
b	8.7972 ± 0.0004 Å
c	7.6712 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1491.87 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1503337.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503337.cif
37212	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503337 via cif-deposit CGI script.	1503337.cif