Crystallography Open Database

Information card for entry 4505630

Preview

Coordinates	4505630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2 O S4
Calculated formula	C16 H12 N2 O S4
SMILES	s1c(C2C(=C(SC(=C2C#N)N)SC)C(=O)c2sccc2)ccc1
Title of publication	4-Dimethylamino Pyridine-Promoted One-Pot Three-Component Regioselective Synthesis of Highly Functionalized 4H-Thiopyrans via Heteroannulation of β-Oxodithioesters.
Authors of publication	Verma, Rajiv Kumar; Verma, Girijesh Kumar; Shukla, Gaurav; Nagaraju, Anugula; Singh, Maya Shankar
Journal of publication	ACS combinatorial science
Year of publication	2012
Journal volume	14
Journal issue	3
Pages of publication	224 - 230
a	8.6868 ± 0.0003 Å
b	12.061 ± 0.0003 Å
c	16.5857 ± 0.0006 Å
α	90°
β	90.843 ± 0.002°
γ	90°
Cell volume	1737.52 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0495
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
179591 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/56.	4505630.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505630.cif
51860	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505630 via cif-deposit CGI script.	4505630.cif