Crystallography Open Database

Information card for entry 4025821

Preview

Coordinates	4025821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N3 O5 S3
Calculated formula	C18 H19 N3 O5 S3
SMILES	S(=O)(C)C.S=C(SC)C1=C(NC(=O)NC1c1cc(N(=O)=O)ccc1)c1occc1
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	8.6327 ± 0.0007 Å
b	9.9878 ± 0.0009 Å
c	13.1649 ± 0.0012 Å
α	69.017 ± 0.008°
β	79.403 ± 0.007°
γ	83.563 ± 0.007°
Cell volume	1040.43 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1137
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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.	4025821.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025821.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025821.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4025821.cif
11626	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025821 via cif-deposit CGI script.	4025821.cif