Crystallography Open Database

Information card for entry 4025822

Preview

Coordinates	4025822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N4 O4 S2
Calculated formula	C23 H20 N4 O4 S2
SMILES	S(C(=S)C1=C(NC2N(C)C(=O)N(C)C(=O)C=2C1c1cc(N(=O)=O)ccc1)c1ccccc1)C
Title of publication	Biginelli and Hantzsch-Type Reactions Leading to Highly Functionalized Dihydropyrimidinone, Thiocoumarin, and Pyridopyrimidinone Frameworks via Ring Annulation with β-Oxodithioesters
Authors of publication	Ganesh Chandra Nandi; Subhasis Samai; Maya Shankar Singh
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	7785 - 7795
a	33.02 ± 0.007 Å
b	10.502 ± 0.002 Å
c	14.458 ± 0.002 Å
α	90°
β	115.11 ± 0.02°
γ	90°
Cell volume	4539.9 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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
178437 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/58.	4025822.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025822.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025822.cif
11627	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025822 via cif-deposit CGI script.	4025822.cif